3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole

C24H18ClN3S2 — CID 3590858

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
SMILESClc1c(-c2nnc(SCCc3ccccc3)n2-c2ccccc2)sc2ccccc12
InChIInChI=1S/C24H18ClN3S2/c25-21-19-13-7-8-14-20(19)30-22(21)23-26-27-24(28(23)18-11-5-2-6-12-18)29-16-15-17-9-3-1-4-10-17/h1-14H,15-16H2
InChIKeyQQIJBTITSFBBOD-UHFFFAOYSA-N
MW448.02 g/mol
LogP7.14
Rot. Bonds6

About 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole

3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole (PubChem CID 3590858) has the molecular formula C24H18ClN3S2 and a molecular weight of 448.02 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
PubChem CID3590858
Molecular FormulaC24H18ClN3S2
Molecular Weight448.02 g/mol
Exact Mass447.06
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
SMILESClc1c(-c2nnc(SCCc3ccccc3)n2-c2ccccc2)sc2ccccc12
InChIInChI=1S/C24H18ClN3S2/c25-21-19-13-7-8-14-20(19)30-22(21)23-26-27-24(28(23)18-11-5-2-6-12-18)29-16-15-17-9-3-1-4-10-17/h1-14H,15-16H2
InChIKeyQQIJBTITSFBBOD-UHFFFAOYSA-N
XLogP7.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.02
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole (CID 3590858) is 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole is Clc1c(-c2nnc(SCCc3ccccc3)n2-c2ccccc2)sc2ccccc12.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The InChIKey is QQIJBTITSFBBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3S2/c25-21-19-13-7-8-14-20(19)30-22(21)23-26-27-24(28(23)18-11-5-2-6-12-18)29-16-15-17-9-3-1-4-10-17/h1-14H,15-16H2.
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole has a molecular weight of 448.02 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 3590858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).