(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile

C11H7ClN4 — CID 53386028

IUPAC(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile
SMILESN#C/C=C/n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C11H7ClN4/c12-10-4-1-3-9(7-10)11-14-8-16(15-11)6-2-5-13/h1-4,6-8H/b6-2+
InChIKeyYWGXCTCLIWNYDN-QHHAFSJGSA-N
MW230.66 g/mol
LogP2.59
Rot. Bonds2

About (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile

(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile (PubChem CID 53386028) has the molecular formula C11H7ClN4 and a molecular weight of 230.66 g/mol. Its IUPAC name is (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile
PubChem CID53386028
Molecular FormulaC11H7ClN4
Molecular Weight230.66 g/mol
Exact Mass230.04
IUPAC Name(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile
SMILESN#C/C=C/n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C11H7ClN4/c12-10-4-1-3-9(7-10)11-14-8-16(15-11)6-2-5-13/h1-4,6-8H/b6-2+
InChIKeyYWGXCTCLIWNYDN-QHHAFSJGSA-N
XLogP2.59
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.66
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile (CID 53386028) is (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile is N#C/C=C/n1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile?
The InChIKey is YWGXCTCLIWNYDN-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H7ClN4/c12-10-4-1-3-9(7-10)11-14-8-16(15-11)6-2-5-13/h1-4,6-8H/b6-2+.
What are the key properties of (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile?
(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile has a molecular weight of 230.66 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile is sourced from PubChem (CID 53386028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).