1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole

C14H16ClN3 — CID 175710478

IUPAC1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole
SMILESC=CC(C)C(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3/c1-3-11(2)14(8-18-10-16-9-17-18)12-4-6-13(15)7-5-12/h3-7,9-11,14H,1,8H2,2H3
InChIKeyJCWSQSMOHICXIM-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.54
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole

1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole (PubChem CID 175710478) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole
PubChem CID175710478
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole
SMILESC=CC(C)C(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3/c1-3-11(2)14(8-18-10-16-9-17-18)12-4-6-13(15)7-5-12/h3-7,9-11,14H,1,8H2,2H3
InChIKeyJCWSQSMOHICXIM-UHFFFAOYSA-N
XLogP3.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole (CID 175710478) is 1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole is C=CC(C)C(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole?
The InChIKey is JCWSQSMOHICXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-3-11(2)14(8-18-10-16-9-17-18)12-4-6-13(15)7-5-12/h3-7,9-11,14H,1,8H2,2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole?
1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole has a molecular weight of 261.76 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole is sourced from PubChem (CID 175710478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).