5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide

C16H13Cl2N5O — CID 50929138

IUPAC5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1n[nH]nc1Nc1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2N5O/c17-11-5-3-6-12(8-11)20-15-14(21-23-22-15)16(24)19-9-10-4-1-2-7-13(10)18/h1-8H,9H2,(H,19,24)(H2,20,21,22,23)
InChIKeyKNDUNUYURAFUPN-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.79
Rot. Bonds5

About 5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide

5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide (PubChem CID 50929138) has the molecular formula C16H13Cl2N5O and a molecular weight of 362.22 g/mol. Its IUPAC name is 5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide
PubChem CID50929138
Molecular FormulaC16H13Cl2N5O
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC Name5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1n[nH]nc1Nc1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2N5O/c17-11-5-3-6-12(8-11)20-15-14(21-23-22-15)16(24)19-9-10-4-1-2-7-13(10)18/h1-8H,9H2,(H,19,24)(H2,20,21,22,23)
InChIKeyKNDUNUYURAFUPN-UHFFFAOYSA-N
XLogP3.79
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257438
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]urea
CID 727865
5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide
CID 50929119
5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 50929154
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
N-(3-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962718
[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 50929336
N-[(2-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792460
1-(3-chlorophenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 47455296
5-(3-chloroanilino)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109233349
1-[(2-chlorophenyl)methyl]-3-(4-chloro-2-pyridinyl)urea
CID 108897788
N-[(2-chlorophenyl)methyl]-6-(3-fluoroanilino)pyridazine-3-carboxamide
CID 109119784

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide (CID 50929138) is 5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide is O=C(NCc1ccccc1Cl)c1n[nH]nc1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide?
The InChIKey is KNDUNUYURAFUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O/c17-11-5-3-6-12(8-11)20-15-14(21-23-22-15)16(24)19-9-10-4-1-2-7-13(10)18/h1-8H,9H2,(H,19,24)(H2,20,21,22,23).
What are the key properties of 5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide?
5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide has a molecular weight of 362.22 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 50929138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).