(1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide

C20H24N4O — CID 8502877

IUPAC(1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@@H]1CC=CCC1
InChIInChI=1S/C20H24N4O/c25-20(16-7-3-1-4-8-16)21-17-12-10-15(11-13-17)19-23-22-18-9-5-2-6-14-24(18)19/h1,3,10-13,16H,2,4-9,14H2,(H,21,25)/t16-/m1/s1
InChIKeyNVPBPEHTHRHHIE-MRXNPFEDSA-N
MW336.44 g/mol
LogP3.97
Rot. Bonds3

About (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide (PubChem CID 8502877) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide
PubChem CID8502877
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@@H]1CC=CCC1
InChIInChI=1S/C20H24N4O/c25-20(16-7-3-1-4-8-16)21-17-12-10-15(11-13-17)19-23-22-18-9-5-2-6-14-24(18)19/h1,3,10-13,16H,2,4-9,14H2,(H,21,25)/t16-/m1/s1
InChIKeyNVPBPEHTHRHHIE-MRXNPFEDSA-N
XLogP3.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide with MolForge

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Related Compounds

cis-(1R,2S)-2-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 8502923
(2R)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 9468363
(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide
CID 41037295
N-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]cyclohex-3-ene-1-carboxamide
CID 171577227
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
1-(benzenesulfonyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-4-carboxamide
CID 4822170
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
(3S)-1-(4-chlorobenzoyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide
CID 41134061
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide
CID 17453593
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
(1R)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168594
1-(4-methoxyphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
CID 7566183

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide (CID 8502877) is (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is NVPBPEHTHRHHIE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N4O/c25-20(16-7-3-1-4-8-16)21-17-12-10-15(11-13-17)19-23-22-18-9-5-2-6-14-24(18)19/h1,3,10-13,16H,2,4-9,14H2,(H,21,25)/t16-/m1/s1.
What are the key properties of (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 8502877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).