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

C25H18ClN3S2 — CID 3647453

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESClc1c(-c2nnc(SCC=Cc3ccccc3)n2-c2ccccc2)sc2ccccc12
InChIInChI=1S/C25H18ClN3S2/c26-22-20-15-7-8-16-21(20)31-23(22)24-27-28-25(29(24)19-13-5-2-6-14-19)30-17-9-12-18-10-3-1-4-11-18/h1-16H,17H2
InChIKeyBAIPQIHUSKZUKA-UHFFFAOYSA-N
MW460.03 g/mol
LogP7.61
Rot. Bonds6

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

3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (PubChem CID 3647453) has the molecular formula C25H18ClN3S2 and a molecular weight of 460.03 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
PubChem CID3647453
Molecular FormulaC25H18ClN3S2
Molecular Weight460.03 g/mol
Exact Mass459.06
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESClc1c(-c2nnc(SCC=Cc3ccccc3)n2-c2ccccc2)sc2ccccc12
InChIInChI=1S/C25H18ClN3S2/c26-22-20-15-7-8-16-21(20)31-23(22)24-27-28-25(29(24)19-13-5-2-6-14-19)30-17-9-12-18-10-3-1-4-11-18/h1-16H,17H2
InChIKeyBAIPQIHUSKZUKA-UHFFFAOYSA-N
XLogP7.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.03
LogP ≤ 57.61
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-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (CID 3647453) is 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is Clc1c(-c2nnc(SCC=Cc3ccccc3)n2-c2ccccc2)sc2ccccc12.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The InChIKey is BAIPQIHUSKZUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3S2/c26-22-20-15-7-8-16-21(20)31-23(22)24-27-28-25(29(24)19-13-5-2-6-14-19)30-17-9-12-18-10-3-1-4-11-18/h1-16H,17H2.
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole has a molecular weight of 460.03 g/mol, XLogP of 7.61, 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-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 3647453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).