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

C15H27N5 — CID 79458478

IUPAC1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine
SMILESCC(NC1CCCC(N)C1)c1nnc2n1CCCCC2
InChIInChI=1S/C15H27N5/c1-11(17-13-7-5-6-12(16)10-13)15-19-18-14-8-3-2-4-9-20(14)15/h11-13,17H,2-10,16H2,1H3
InChIKeyAXDQQQZKISOZKU-UHFFFAOYSA-N
MW277.42 g/mol
LogP1.92
Rot. Bonds3

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

1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine (PubChem CID 79458478) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine
PubChem CID79458478
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine
SMILESCC(NC1CCCC(N)C1)c1nnc2n1CCCCC2
InChIInChI=1S/C15H27N5/c1-11(17-13-7-5-6-12(16)10-13)15-19-18-14-8-3-2-4-9-20(14)15/h11-13,17H,2-10,16H2,1H3
InChIKeyAXDQQQZKISOZKU-UHFFFAOYSA-N
XLogP1.92
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexanamine
CID 43746944
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine
CID 107428247
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-ethylcyclopentan-1-amine
CID 64502142
2,6-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine
CID 43746932
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]oxolan-3-amine
CID 63335523
1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine
CID 62981310
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 66010190
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43748131
1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1,3-diamine
CID 79458750
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3-dimethylcyclohexan-1-amine
CID 64760468
2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
CID 61325147
cyclopropyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine
CID 62696504

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine (CID 79458478) is 1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine is CC(NC1CCCC(N)C1)c1nnc2n1CCCCC2.
What is the InChIKey of 1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine?
The InChIKey is AXDQQQZKISOZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5/c1-11(17-13-7-5-6-12(16)10-13)15-19-18-14-8-3-2-4-9-20(14)15/h11-13,17H,2-10,16H2,1H3.
What are the key properties of 1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine?
1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine has a molecular weight of 277.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 79458478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).