4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole

C9H13N3 — CID 170080632

IUPAC4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole
SMILESC=C(CC)n1cnnc1/C=C\C
InChIInChI=1S/C9H13N3/c1-4-6-9-11-10-7-12(9)8(3)5-2/h4,6-7H,3,5H2,1-2H3/b6-4-
InChIKeyGSIOQYQXRURFJJ-XQRVVYSFSA-N
MW163.22 g/mol
LogP2.19
Rot. Bonds3

About 4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole

4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole (PubChem CID 170080632) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole
PubChem CID170080632
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole
SMILESC=C(CC)n1cnnc1/C=C\C
InChIInChI=1S/C9H13N3/c1-4-6-9-11-10-7-12(9)8(3)5-2/h4,6-7H,3,5H2,1-2H3/b6-4-
InChIKeyGSIOQYQXRURFJJ-XQRVVYSFSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole?
The IUPAC name of 4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole (CID 170080632) is 4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole?
The canonical SMILES for 4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole is C=C(CC)n1cnnc1/C=C\C.
What is the InChIKey of 4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole?
The InChIKey is GSIOQYQXRURFJJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-6-9-11-10-7-12(9)8(3)5-2/h4,6-7H,3,5H2,1-2H3/b6-4-.
What are the key properties of 4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole?
4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole has a molecular weight of 163.22 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 170080632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).