4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole

C25H21N5OS2 — CID 16542654

IUPAC4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccccc1-c1nc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cs1
InChIInChI=1S/C25H21N5OS2/c1-31-22-12-6-5-11-21(22)24-27-20(16-32-24)17-33-25-29-28-23(19-10-7-13-26-14-19)30(25)15-18-8-3-2-4-9-18/h2-14,16H,15,17H2,1H3
InChIKeyIWWQKIWRRBTTCD-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.81
Rot. Bonds8

About 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole

4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole (PubChem CID 16542654) has the molecular formula C25H21N5OS2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
PubChem CID16542654
Molecular FormulaC25H21N5OS2
Molecular Weight471.61 g/mol
Exact Mass471.12
IUPAC Name4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccccc1-c1nc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cs1
InChIInChI=1S/C25H21N5OS2/c1-31-22-12-6-5-11-21(22)24-27-20(16-32-24)17-33-25-29-28-23(19-10-7-13-26-14-19)30(25)15-18-8-3-2-4-9-18/h2-14,16H,15,17H2,1H3
InChIKeyIWWQKIWRRBTTCD-UHFFFAOYSA-N
XLogP5.81
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole with MolForge

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Related Compounds

4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31393737
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19730417
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 55475917
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 112782074
5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole
CID 16580363
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31102961
4-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731654
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044
3-[4-benzyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 32794171
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 17401757
3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7988797

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole (CID 16542654) is 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole is COc1ccccc1-c1nc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cs1.
What is the InChIKey of 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole?
The InChIKey is IWWQKIWRRBTTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS2/c1-31-22-12-6-5-11-21(22)24-27-20(16-32-24)17-33-25-29-28-23(19-10-7-13-26-14-19)30(25)15-18-8-3-2-4-9-18/h2-14,16H,15,17H2,1H3.
What are the key properties of 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole?
4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole has a molecular weight of 471.61 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 16542654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).