3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine

C10H17N5 — CID 66276265

IUPAC3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCC2=CCCCC2)n[nH]1
InChIInChI=1S/C10H17N5/c11-9-13-10(15-14-9)12-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H4,11,12,13,14,15)
InChIKeyFWYNGNJTWYMKAW-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.69
Rot. Bonds4

About 3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66276265) has the molecular formula C10H17N5 and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID66276265
Molecular FormulaC10H17N5
Molecular Weight207.28 g/mol
Exact Mass207.15
IUPAC Name3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCC2=CCCCC2)n[nH]1
InChIInChI=1S/C10H17N5/c11-9-13-10(15-14-9)12-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H4,11,12,13,14,15)
InChIKeyFWYNGNJTWYMKAW-UHFFFAOYSA-N
XLogP1.69
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.69
H-Bond Donors ≤ 53
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 3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine (CID 66276265) is 3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCCC2=CCCCC2)n[nH]1.
What is the InChIKey of 3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is FWYNGNJTWYMKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5/c11-9-13-10(15-14-9)12-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H4,11,12,13,14,15).
What are the key properties of 3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 207.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66276265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).