1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole

C8H13N3 — CID 58086984

IUPAC1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole
SMILESCC(C)(C)/C=C/n1cncn1
InChIInChI=1S/C8H13N3/c1-8(2,3)4-5-11-7-9-6-10-11/h4-7H,1-3H3/b5-4+
InChIKeyPROIAQPBHMJKHR-SNAWJCMRSA-N
MW151.21 g/mol
LogP1.79
Rot. Bonds1

About 1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole

1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole (PubChem CID 58086984) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole
PubChem CID58086984
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole
SMILESCC(C)(C)/C=C/n1cncn1
InChIInChI=1S/C8H13N3/c1-8(2,3)4-5-11-7-9-6-10-11/h4-7H,1-3H3/b5-4+
InChIKeyPROIAQPBHMJKHR-SNAWJCMRSA-N
XLogP1.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole?
The IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole (CID 58086984) is 1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole is CC(C)(C)/C=C/n1cncn1.
What is the InChIKey of 1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole?
The InChIKey is PROIAQPBHMJKHR-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13N3/c1-8(2,3)4-5-11-7-9-6-10-11/h4-7H,1-3H3/b5-4+.
What are the key properties of 1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole?
1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole has a molecular weight of 151.21 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 58086984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).