3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine

C7H13N5 — CID 106198150

IUPAC3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)=CCNc1n[nH]c(N)n1
InChIInChI=1S/C7H13N5/c1-5(2)3-4-9-7-10-6(8)11-12-7/h3H,4H2,1-2H3,(H4,8,9,10,11,12)
InChIKeyAFMWKHCEEOFLKL-UHFFFAOYSA-N
MW167.22 g/mol
LogP0.76
Rot. Bonds3

About 3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 106198150) has the molecular formula C7H13N5 and a molecular weight of 167.22 g/mol. Its IUPAC name is 3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID106198150
Molecular FormulaC7H13N5
Molecular Weight167.22 g/mol
Exact Mass167.12
IUPAC Name3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)=CCNc1n[nH]c(N)n1
InChIInChI=1S/C7H13N5/c1-5(2)3-4-9-7-10-6(8)11-12-7/h3H,4H2,1-2H3,(H4,8,9,10,11,12)
InChIKeyAFMWKHCEEOFLKL-UHFFFAOYSA-N
XLogP0.76
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
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

N-prop-2-enyl-1H-1,2,4-triazol-5-amine
CID 55287493
N-(2-methylprop-2-enyl)-1H-1,2,4-triazol-5-amine
CID 57847808
3-N-(2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine
CID 59665154
3-[amino(prop-2-enyl)amino]-1H-1,2,4-triazol-5-amine
CID 123531217
N-[(E)-but-2-enyl]-1H-1,2,4-triazol-5-amine
CID 13698364
3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine
CID 21792829
3-N-(2-methylprop-2-enyl)-1H-1,2,4-triazole-3,5-diamine
CID 114619395
3-N-(2-chloroprop-2-enyl)-1H-1,2,4-triazole-3,5-diamine
CID 116028105
3-N-(2-bromoprop-2-enyl)-1H-1,2,4-triazole-3,5-diamine
CID 116030984
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-but-3-en-2-yl-1H-1,2,4-triazole-3,5-diamine
CID 116151684

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine (CID 106198150) is 3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine is CC(C)=CCNc1n[nH]c(N)n1.
What is the InChIKey of 3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is AFMWKHCEEOFLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5/c1-5(2)3-4-9-7-10-6(8)11-12-7/h3H,4H2,1-2H3,(H4,8,9,10,11,12).
What are the key properties of 3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 167.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 106198150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).