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

C20H16ClN3OS — CID 3519950

IUPAC1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3OS/c1-14(25)19-22-24(16-8-3-2-4-9-16)20(18-11-6-12-26-18)23(19)17-10-5-7-15(21)13-17/h2-13,20H,1H3
InChIKeyQITGZKSVNRCXIT-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.33
Rot. Bonds4

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

1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3519950) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3519950
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3OS/c1-14(25)19-22-24(16-8-3-2-4-9-16)20(18-11-6-12-26-18)23(19)17-10-5-7-15(21)13-17/h2-13,20H,1H3
InChIKeyQITGZKSVNRCXIT-UHFFFAOYSA-N
XLogP5.33
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (CID 3519950) is 1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1cccc(Cl)c1.
What is the InChIKey of 1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is QITGZKSVNRCXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c1-14(25)19-22-24(16-8-3-2-4-9-16)20(18-11-6-12-26-18)23(19)17-10-5-7-15(21)13-17/h2-13,20H,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 381.89 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3519950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).