3-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoic acid
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Basic information
- CAS
496016-54-7- Standard SMILES
O=C(O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c1- InChIKey
FFDWDASEQLUTRC-UHFFFAOYSA-N- Molecular formula
- C20H21ClN4O3
- Average molar mass
- 400.9 g/mol
- Monoisotopic mass
- 400.1302182
Names & identifiers
- Preferred name
- 3-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoic acid
- IUPAC
- 3-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoic acid
- English name
- 3-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoic acid
- Molecular formula
- C20H21ClN4O3
- Molecular weight
- 400.86
Names & synonyms
SMR0000202443-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoic acid3-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)tricyclo[3.3.1.1~3,7~]dec-1-yl]carbonyl}amino)benzoic acidMLS000043427MLS000878825CHEMBL1703941HMS2182J03STK3167203-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoic acidAKOS001692023AKOS022005120NCGC00046232-02
Show more names
Benzoic acid, 3-[[[3-(3-chloro-1H-1,2,4-triazol-1-yl)tricyclo[3.3.1.13,7]dec-1-yl]carbonyl]amino]-
UNM000000706101AK-968/40730313SR-01000086086SR-01000086086-13-{[3-(3-chloro-1H-1,2,4-triazol-1-yl)tricyclo[3.3.1.1~3,7~]decane-1-carbonyl]amino}benzoic acid
Database identifiers
- CAS
496016-54-7- PubChem CID
- 3244438
- ChEMBL
CHEMBL1703941
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 660
Physicochemical properties
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- pka
- 4.08 · 4.08±0.10(Predicted)
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Compound notes
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