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

C17H24N4O — CID 91910774

IUPACN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NC1CCc2nnc(C3CC3)n2CC1)C1CC=CCC1
InChIInChI=1S/C17H24N4O/c22-17(13-4-2-1-3-5-13)18-14-8-9-15-19-20-16(12-6-7-12)21(15)11-10-14/h1-2,12-14H,3-11H2,(H,18,22)
InChIKeyARCCDHGJPVNQMM-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.33
Rot. Bonds3

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

N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide (PubChem CID 91910774) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide
PubChem CID91910774
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NC1CCc2nnc(C3CC3)n2CC1)C1CC=CCC1
InChIInChI=1S/C17H24N4O/c22-17(13-4-2-1-3-5-13)18-14-8-9-15-19-20-16(12-6-7-12)21(15)11-10-14/h1-2,12-14H,3-11H2,(H,18,22)
InChIKeyARCCDHGJPVNQMM-UHFFFAOYSA-N
XLogP2.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide (CID 91910774) is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide is O=C(NC1CCc2nnc(C3CC3)n2CC1)C1CC=CCC1.
What is the InChIKey of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide?
The InChIKey is ARCCDHGJPVNQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c22-17(13-4-2-1-3-5-13)18-14-8-9-15-19-20-16(12-6-7-12)21(15)11-10-14/h1-2,12-14H,3-11H2,(H,18,22).
What are the key properties of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide?
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide has a molecular weight of 300.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 91910774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).