1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide

C22H29ClN4O — CID 60544393

IUPAC1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)C1(c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C22H29ClN4O/c23-18-9-7-8-17(16-18)22(12-4-2-5-13-22)21(28)24-14-11-20-26-25-19-10-3-1-6-15-27(19)20/h7-9,16H,1-6,10-15H2,(H,24,28)
InChIKeyGVFSPULLKSFCED-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.22
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide

1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 60544393) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID60544393
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)C1(c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C22H29ClN4O/c23-18-9-7-8-17(16-18)22(12-4-2-5-13-22)21(28)24-14-11-20-26-25-19-10-3-1-6-15-27(19)20/h7-9,16H,1-6,10-15H2,(H,24,28)
InChIKeyGVFSPULLKSFCED-UHFFFAOYSA-N
XLogP4.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide
CID 75395579
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
2-(3-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 51304479
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
5-chloro-2-hydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 91641432
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111357910
1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide
CID 47150754
1-(3-chlorophenyl)-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
CID 78857739
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
4-(4-chlorophenyl)-4-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55536096
N-(2-acetamidoethyl)-1-(3-chlorophenyl)cyclobutane-1-carboxamide
CID 46451340
1-(3-chlorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxamide
CID 86950652

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide (CID 60544393) is 1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide is O=C(NCCc1nnc2n1CCCCC2)C1(c2cccc(Cl)c2)CCCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is GVFSPULLKSFCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O/c23-18-9-7-8-17(16-18)22(12-4-2-5-13-22)21(28)24-14-11-20-26-25-19-10-3-1-6-15-27(19)20/h7-9,16H,1-6,10-15H2,(H,24,28).
What are the key properties of 1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide?
1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 400.95 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 60544393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).