5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide

C16H20ClN5O — CID 50929119

IUPAC5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide
SMILESO=C(NC1CCCCCC1)c1n[nH]nc1Nc1cccc(Cl)c1
InChIInChI=1S/C16H20ClN5O/c17-11-6-5-9-13(10-11)18-15-14(20-22-21-15)16(23)19-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2,(H,19,23)(H2,18,20,21,22)
InChIKeyRIJMZKKEIPOPFA-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.65
Rot. Bonds4

About 5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide

5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide (PubChem CID 50929119) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide
PubChem CID50929119
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide
SMILESO=C(NC1CCCCCC1)c1n[nH]nc1Nc1cccc(Cl)c1
InChIInChI=1S/C16H20ClN5O/c17-11-6-5-9-13(10-11)18-15-14(20-22-21-15)16(23)19-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2,(H,19,23)(H2,18,20,21,22)
InChIKeyRIJMZKKEIPOPFA-UHFFFAOYSA-N
XLogP3.65
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloroanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250380
2-(3-chloroanilino)-N-cycloheptylpyrimidine-5-carboxamide
CID 109263115
5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide
CID 50929138
6-(3-chloroanilino)-N-cyclopentylpyrimidine-4-carboxamide
CID 109341488
1-[6-(3-chloroanilino)pyridazin-3-yl]-3-cyclohexylurea
CID 113047482
4-N-(3-chlorophenyl)-1-N-cycloheptylbenzene-1,4-dicarboxamide
CID 109048558
2-N-(3-chlorophenyl)-6-N-cyclopentylpyridine-2,6-dicarboxamide
CID 109095035
6-(3-chloroanilino)-N-cyclohexyl-2-methylpyrimidine-4-carboxamide
CID 109364026
3-(3-chloroanilino)-N-cycloheptylpropanamide
CID 109031475
3-N-(3-chlorophenyl)-5-N-cyclohexylpyridine-3,5-dicarboxamide
CID 109103090
3-[(3-chlorobenzoyl)amino]-N-cyclohexylbenzamide
CID 17170567
3-N-(3-chlorophenyl)-5-N-cyclopentylpyridine-3,5-dicarboxamide
CID 109102765

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide (CID 50929119) is 5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide is O=C(NC1CCCCCC1)c1n[nH]nc1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide?
The InChIKey is RIJMZKKEIPOPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c17-11-6-5-9-13(10-11)18-15-14(20-22-21-15)16(23)19-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2,(H,19,23)(H2,18,20,21,22).
What are the key properties of 5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide?
5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide has a molecular weight of 333.82 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 50929119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).