4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid

C19H17ClN4O3 — CID 16652113

IUPAC4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid
SMILESCC(C)c1c(C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O3/c1-11(2)17-16(22-23-24(17)15-9-5-13(20)6-10-15)18(25)21-14-7-3-12(4-8-14)19(26)27/h3-11H,1-2H3,(H,21,25)(H,26,27)
InChIKeyYNAOLVPQHGUBEG-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.99
Rot. Bonds5

About 4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid

4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid (PubChem CID 16652113) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid
PubChem CID16652113
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid
SMILESCC(C)c1c(C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O3/c1-11(2)17-16(22-23-24(17)15-9-5-13(20)6-10-15)18(25)21-14-7-3-12(4-8-14)19(26)27/h3-11H,1-2H3,(H,21,25)(H,26,27)
InChIKeyYNAOLVPQHGUBEG-UHFFFAOYSA-N
XLogP3.99
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid (CID 16652113) is 4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid is CC(C)c1c(C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid?
The InChIKey is YNAOLVPQHGUBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-11(2)17-16(22-23-24(17)15-9-5-13(20)6-10-15)18(25)21-14-7-3-12(4-8-14)19(26)27/h3-11H,1-2H3,(H,21,25)(H,26,27).
What are the key properties of 4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid?
4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid has a molecular weight of 384.82 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 16652113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).