3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine

C8H13N5 — CID 131231976

IUPAC3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC/C=C/C2CC2)n[nH]1
InChIInChI=1S/C8H13N5/c9-7-11-8(13-12-7)10-5-1-2-6-3-4-6/h1-2,6H,3-5H2,(H4,9,10,11,12,13)/b2-1+
InChIKeyDVMBPAJAXIAWPY-OWOJBTEDSA-N
MW179.23 g/mol
LogP0.76
Rot. Bonds4

About 3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 131231976) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID131231976
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC/C=C/C2CC2)n[nH]1
InChIInChI=1S/C8H13N5/c9-7-11-8(13-12-7)10-5-1-2-6-3-4-6/h1-2,6H,3-5H2,(H4,9,10,11,12,13)/b2-1+
InChIKeyDVMBPAJAXIAWPY-OWOJBTEDSA-N
XLogP0.76
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 50.76
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-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine
CID 123720499
3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine
CID 66275399
3-N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-3,5-diamine
CID 116038200
3-N-but-3-enyl-1H-1,2,4-triazole-3,5-diamine
CID 116038201
3-N-cyclopent-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine
CID 116121906
3-N-(cyclohex-3-en-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 130596868
3-N-[2-(2-methylcyclopenta-1,4-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 157088249
3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361951
3-N,3-N-dimethyl-5-N-[(2-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361954
3-N-[2-(4-methylcyclopenta-1,4-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 157540387
3-N-(2-cyclopenta-1,4-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine
CID 157590101
3-N-[(2-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 158046405

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine (CID 131231976) is 3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NC/C=C/C2CC2)n[nH]1.
What is the InChIKey of 3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DVMBPAJAXIAWPY-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H13N5/c9-7-11-8(13-12-7)10-5-1-2-6-3-4-6/h1-2,6H,3-5H2,(H4,9,10,11,12,13)/b2-1+.
What are the key properties of 3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 179.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 131231976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).