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

C15H22N4O — CID 42885821

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)C1CC=CCC1
InChIInChI=1S/C15H22N4O/c20-15(12-7-3-1-4-8-12)16-11-14-18-17-13-9-5-2-6-10-19(13)14/h1,3,12H,2,4-11H2,(H,16,20)
InChIKeyRKTLRAREOIWZOI-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.98
Rot. Bonds3

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

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 42885821) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
PubChem CID42885821
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)C1CC=CCC1
InChIInChI=1S/C15H22N4O/c20-15(12-7-3-1-4-8-12)16-11-14-18-17-13-9-5-2-6-10-19(13)14/h1,3,12H,2,4-11H2,(H,16,20)
InChIKeyRKTLRAREOIWZOI-UHFFFAOYSA-N
XLogP1.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{3-Cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}cyclohex-3-ene-1-carboxamide
CID 91910774
N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-cyclopentene-1-carboxamide
CID 91922598
2-(1-cyclohexenyl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
CID 91922611
2-cyclopent-2-en-1-yl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 45824194
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohexanecarboxamide
CID 25559416
2-(Cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
CID 26357627
N-[2-(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide
CID 42382069
N-(2-{7-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
CID 42464306
N-[2-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 42481913
N~2~,N~2~-dimethyl-N~1~-{3-methyl-1-[7-(4-pentenoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}glycinamide
CID 45179723
N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 45189343
N-[3-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 45191793

Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide (CID 42885821) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide is O=C(NCc1nnc2n1CCCCC2)C1CC=CCC1.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is RKTLRAREOIWZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c20-15(12-7-3-1-4-8-12)16-11-14-18-17-13-9-5-2-6-10-19(13)14/h1,3,12H,2,4-11H2,(H,16,20).
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 274.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 42885821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).