3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine

C9H15N5 — CID 130949232

IUPAC3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCC2=CCCCC2)n[nH]1
InChIInChI=1S/C9H15N5/c10-8-12-9(14-13-8)11-6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H4,10,11,12,13,14)
InChIKeyGNXFLXJSFBESGP-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.30
Rot. Bonds3

About 3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 130949232) has the molecular formula C9H15N5 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID130949232
Molecular FormulaC9H15N5
Molecular Weight193.25 g/mol
Exact Mass193.13
IUPAC Name3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCC2=CCCCC2)n[nH]1
InChIInChI=1S/C9H15N5/c10-8-12-9(14-13-8)11-6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H4,10,11,12,13,14)
InChIKeyGNXFLXJSFBESGP-UHFFFAOYSA-N
XLogP1.30
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N,5-N-dimethyl-3-N-[2-(4-methyl-5-methylidenecyclopenta-1,3-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 123224260
3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine
CID 123720499
cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium
CID 123965054
3-N-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole-3,5-diamine
CID 140232645
5-N-(3-cyclohepta-1,3,5-trien-1-ylpropyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
CID 145606810
5-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 163556830
3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine
CID 66275399
3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276265
3-N-[2-(cyclopenten-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 106174357
3-N-(cyclohex-3-en-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 130596868
5-N-(2-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 145606838
3-N-[2-(2-methylcyclopenta-1,4-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 157088249

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine (CID 130949232) is 3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCC2=CCCCC2)n[nH]1.
What is the InChIKey of 3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is GNXFLXJSFBESGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5/c10-8-12-9(14-13-8)11-6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H4,10,11,12,13,14).
What are the key properties of 3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 193.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 130949232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).