4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine

C8H14N4 — CID 77110274

IUPAC4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine
SMILESCc1nc(C)n(CC=CCN)n1
InChIInChI=1S/C8H14N4/c1-7-10-8(2)12(11-7)6-4-3-5-9/h3-4H,5-6,9H2,1-2H3
InChIKeyZVTNFBAMJNKXIV-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.41
Rot. Bonds3

About 4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine

4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine (PubChem CID 77110274) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine
PubChem CID77110274
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine
SMILESCc1nc(C)n(CC=CCN)n1
InChIInChI=1S/C8H14N4/c1-7-10-8(2)12(11-7)6-4-3-5-9/h3-4H,5-6,9H2,1-2H3
InChIKeyZVTNFBAMJNKXIV-UHFFFAOYSA-N
XLogP0.41
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-fluoropropyl)-3-prop-2-enylguanidine
CID 109862989
5-Pentyl-1-prop-2-enyl-1,2,4-triazol-3-amine
CID 66821363
(1-Prop-2-enyl-1,2,4-triazol-3-yl)methanamine
CID 81672638
5-methyl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-amine
CID 90299134
1-But-2-enyl-3,5-dimethyl-1,2,4-triazole
CID 91278220
N,5-dimethyl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-amine
CID 118675366
5-methyl-N,N-bis(prop-2-enyl)-1H-1,2,4-triazol-3-amine
CID 126569116
3-Ethenyl-1,5-dimethyl-1,2,4-triazole
CID 129222124
N,N,5-trimethyl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-amine
CID 130248507
(Z)-N-ethyl-1-(5-ethyl-1,2,4-triazol-1-yl)but-2-en-1-imine
CID 132109342
2-[(1Z)-buta-1,3-dienyl]-5-methyl-1,2,4-triazol-3-amine
CID 134578471
2-Methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136134153

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine (CID 77110274) is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine is Cc1nc(C)n(CC=CCN)n1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine?
The InChIKey is ZVTNFBAMJNKXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-7-10-8(2)12(11-7)6-4-3-5-9/h3-4H,5-6,9H2,1-2H3.
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine?
4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine has a molecular weight of 166.23 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine is sourced from PubChem (CID 77110274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).