1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide

C22H22ClN5O — CID 53332441

IUPAC1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1
InChIInChI=1S/C22H22ClN5O/c23-18-10-4-5-11-19(18)28-21(17-9-6-13-24-15-17)20(26-27-28)22(29)25-14-12-16-7-2-1-3-8-16/h4-7,9-11,13,15H,1-3,8,12,14H2,(H,25,29)
InChIKeyBHKSBBSXQZHZGK-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.60
Rot. Bonds6

About 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide

1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide (PubChem CID 53332441) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide
PubChem CID53332441
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1
InChIInChI=1S/C22H22ClN5O/c23-18-10-4-5-11-19(18)28-21(17-9-6-13-24-15-17)20(26-27-28)22(29)25-14-12-16-7-2-1-3-8-16/h4-7,9-11,13,15H,1-3,8,12,14H2,(H,25,29)
InChIKeyBHKSBBSXQZHZGK-UHFFFAOYSA-N
XLogP4.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide (CID 53332441) is 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide is O=C(NCCC1=CCCCC1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide?
The InChIKey is BHKSBBSXQZHZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-18-10-4-5-11-19(18)28-21(17-9-6-13-24-15-17)20(26-27-28)22(29)25-14-12-16-7-2-1-3-8-16/h4-7,9-11,13,15H,1-3,8,12,14H2,(H,25,29).
What are the key properties of 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide?
1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide has a molecular weight of 407.91 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 53332441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).