1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole

C9H13N3 — CID 156718825

IUPAC1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole
SMILESC=Cn1ncnc1C(=C)C(C)C
InChIInChI=1S/C9H13N3/c1-5-12-9(10-6-11-12)8(4)7(2)3/h5-7H,1,4H2,2-3H3
InChIKeyIUMHMAVJYUNKCP-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.05
Rot. Bonds3

About 1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole

1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole (PubChem CID 156718825) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole
PubChem CID156718825
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole
SMILESC=Cn1ncnc1C(=C)C(C)C
InChIInChI=1S/C9H13N3/c1-5-12-9(10-6-11-12)8(4)7(2)3/h5-7H,1,4H2,2-3H3
InChIKeyIUMHMAVJYUNKCP-UHFFFAOYSA-N
XLogP2.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Ethenyl-5-propan-2-yl-1,2,4-triazole
CID 58336971
1-Propan-2-yl-3-prop-1-en-2-yl-1,2,4-triazole
CID 59796068
1-Methyl-5-prop-1-en-2-yl-1,2,4-triazole
CID 89524384
2,8-Dimethyl-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 89603927
7,7-dimethyl-8H-[1,2,4]triazolo[1,5-a]pyridine
CID 118030086
7-Methyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123806825
3-Buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole
CID 123928389
1-(2-Ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole
CID 123994001
1,5-Bis(prop-1-en-2-yl)-1,2,4-triazole
CID 124017690
N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine
CID 137413514
N-[(Z)-3-methyl-1-(5-methyl-1,2,4-triazol-1-yl)but-1-en-2-yl]methanimine
CID 138725206
5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
CID 138725209

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole?
The IUPAC name of 1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole (CID 156718825) is 1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole.
What is the SMILES notation for 1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole?
The canonical SMILES for 1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole is C=Cn1ncnc1C(=C)C(C)C.
What is the InChIKey of 1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole?
The InChIKey is IUMHMAVJYUNKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-5-12-9(10-6-11-12)8(4)7(2)3/h5-7H,1,4H2,2-3H3.
What are the key properties of 1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole?
1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole has a molecular weight of 163.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-5-(3-methylbut-1-en-2-yl)-1,2,4-triazole is sourced from PubChem (CID 156718825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).