1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone

C22H18ClN3O — CID 4113409

IUPAC1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O/c1-16(27)21-24-26(20-10-6-3-7-11-20)22(17-8-4-2-5-9-17)25(21)19-14-12-18(23)13-15-19/h2-15,22H,1H3
InChIKeyZNMVPADFJWFFCZ-UHFFFAOYSA-N
MW375.86 g/mol
LogP5.27
Rot. Bonds4

About 1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone

1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 4113409) has the molecular formula C22H18ClN3O and a molecular weight of 375.86 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID4113409
Molecular FormulaC22H18ClN3O
Molecular Weight375.86 g/mol
Exact Mass375.11
IUPAC Name1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O/c1-16(27)21-24-26(20-10-6-3-7-11-20)22(17-8-4-2-5-9-17)25(21)19-14-12-18(23)13-15-19/h2-15,22H,1H3
InChIKeyZNMVPADFJWFFCZ-UHFFFAOYSA-N
XLogP5.27
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 4113409) is 1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(c2ccccc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is ZNMVPADFJWFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O/c1-16(27)21-24-26(20-10-6-3-7-11-20)22(17-8-4-2-5-9-17)25(21)19-14-12-18(23)13-15-19/h2-15,22H,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 375.86 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2,3-diphenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 4113409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).