3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine

C8H13N5 — CID 66275399

IUPAC3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC2CC=CCC2)n[nH]1
InChIInChI=1S/C8H13N5/c9-7-11-8(13-12-7)10-6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H4,9,10,11,12,13)
InChIKeyLAZMYHXPQUAKQC-UHFFFAOYSA-N
MW179.23 g/mol
LogP0.91
Rot. Bonds2

About 3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine

3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66275399) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine
PubChem CID66275399
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC2CC=CCC2)n[nH]1
InChIInChI=1S/C8H13N5/c9-7-11-8(13-12-7)10-6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H4,9,10,11,12,13)
InChIKeyLAZMYHXPQUAKQC-UHFFFAOYSA-N
XLogP0.91
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 50.91
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-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine (CID 66275399) is 3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NC2CC=CCC2)n[nH]1.
What is the InChIKey of 3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LAZMYHXPQUAKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c9-7-11-8(13-12-7)10-6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H4,9,10,11,12,13).
What are the key properties of 3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine?
3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 179.23 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66275399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).