3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole

C11H10ClN3 — CID 70572597

IUPAC3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnc(-c2ccccc2Cl)n1
InChIInChI=1S/C11H10ClN3/c1-2-7-15-8-13-11(14-15)9-5-3-4-6-10(9)12/h2-6,8H,1,7H2
InChIKeyBDQDYGNPYYYFAK-UHFFFAOYSA-N
MW219.68 g/mol
LogP2.78
Rot. Bonds3

About 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole

3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole (PubChem CID 70572597) has the molecular formula C11H10ClN3 and a molecular weight of 219.68 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole
PubChem CID70572597
Molecular FormulaC11H10ClN3
Molecular Weight219.68 g/mol
Exact Mass219.06
IUPAC Name3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnc(-c2ccccc2Cl)n1
InChIInChI=1S/C11H10ClN3/c1-2-7-15-8-13-11(14-15)9-5-3-4-6-10(9)12/h2-6,8H,1,7H2
InChIKeyBDQDYGNPYYYFAK-UHFFFAOYSA-N
XLogP2.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.68
LogP ≤ 52.78
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 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole (CID 70572597) is 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole is C=CCn1cnc(-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole?
The InChIKey is BDQDYGNPYYYFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3/c1-2-7-15-8-13-11(14-15)9-5-3-4-6-10(9)12/h2-6,8H,1,7H2.
What are the key properties of 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole?
3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole has a molecular weight of 219.68 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 70572597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).