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

C26H23N5OS2 — CID 38872518

IUPAC2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCOc1ccc(-n2c(SCc3csc(Cc4ccccc4)n3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C26H23N5OS2/c1-2-32-23-10-8-22(9-11-23)31-25(20-12-14-27-15-13-20)29-30-26(31)34-18-21-17-33-24(28-21)16-19-6-4-3-5-7-19/h3-15,17H,2,16,18H2,1H3
InChIKeyWYUJUYWDNPFFMH-UHFFFAOYSA-N
MW485.64 g/mol
LogP6.07
Rot. Bonds9

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

2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 38872518) has the molecular formula C26H23N5OS2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID38872518
Molecular FormulaC26H23N5OS2
Molecular Weight485.64 g/mol
Exact Mass485.13
IUPAC Name2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCOc1ccc(-n2c(SCc3csc(Cc4ccccc4)n3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C26H23N5OS2/c1-2-32-23-10-8-22(9-11-23)31-25(20-12-14-27-15-13-20)29-30-26(31)34-18-21-17-33-24(28-21)16-19-6-4-3-5-7-19/h3-15,17H,2,16,18H2,1H3
InChIKeyWYUJUYWDNPFFMH-UHFFFAOYSA-N
XLogP6.07
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 30398325
2-benzyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38870013
4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 4244994
4-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 30398316
4-[4-(4-ethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 2193992
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 112783979
4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571636
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 40559953
N-(2-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4276020
4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 112783975

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 38872518) is 2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is CCOc1ccc(-n2c(SCc3csc(Cc4ccccc4)n3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is WYUJUYWDNPFFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS2/c1-2-32-23-10-8-22(9-11-23)31-25(20-12-14-27-15-13-20)29-30-26(31)34-18-21-17-33-24(28-21)16-19-6-4-3-5-7-19/h3-15,17H,2,16,18H2,1H3.
What are the key properties of 2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 485.64 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 38872518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).