3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate

C16H10ClN4O3- — CID 6955830

IUPAC3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
SMILESO=C([O-])c1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1
InChIInChI=1S/C16H11ClN4O3/c17-14-5-4-12(21-8-18-19-9-21)7-13(14)15(22)20-11-3-1-2-10(6-11)16(23)24/h1-9H,(H,20,22)(H,23,24)/p-1
InChIKeyZRDYOYATJQGXGM-UHFFFAOYSA-M
MW341.73 g/mol
LogP1.54
Rot. Bonds4

About 3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate

3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate (PubChem CID 6955830) has the molecular formula C16H10ClN4O3- and a molecular weight of 341.73 g/mol. Its IUPAC name is 3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Name3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
PubChem CID6955830
Molecular FormulaC16H10ClN4O3-
Molecular Weight341.73 g/mol
Exact Mass341.04
IUPAC Name3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
SMILESO=C([O-])c1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1
InChIInChI=1S/C16H11ClN4O3/c17-14-5-4-12(21-8-18-19-9-21)7-13(14)15(22)20-11-3-1-2-10(6-11)16(23)24/h1-9H,(H,20,22)(H,23,24)/p-1
InChIKeyZRDYOYATJQGXGM-UHFFFAOYSA-M
XLogP1.54
TPSA99.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
CID 2986226
N-(3-bromophenyl)-2-chloro-5-(tetrazol-1-yl)benzamide
CID 28934869
2-chloro-N-[4-(diethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 1242037
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
CID 1017703
3-chloro-N-[4-(1,2,4-triazol-4-yl)phenyl]benzamide
CID 50882082
3-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoate
CID 3383614
N-(3-hydroxyphenyl)-4-(1,2,4-triazol-4-yl)benzamide
CID 6459181
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
CID 1017691
2-chloro-N-(2-hydroxy-4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide
CID 834469
N-(4-hydroxy-3-methylphenyl)-3-(1,2,4-triazol-4-yl)benzamide
CID 6457614
2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 51701489
3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1315383

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate?
The IUPAC name of 3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate (CID 6955830) is 3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate.
What is the SMILES notation for 3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate?
The canonical SMILES for 3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate is O=C([O-])c1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1.
What is the InChIKey of 3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate?
The InChIKey is ZRDYOYATJQGXGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11ClN4O3/c17-14-5-4-12(21-8-18-19-9-21)7-13(14)15(22)20-11-3-1-2-10(6-11)16(23)24/h1-9H,(H,20,22)(H,23,24)/p-1.
What are the key properties of 3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate?
3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate has a molecular weight of 341.73 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 6955830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).