4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

C25H20N6OS2 — CID 55997389

IUPAC4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1ccccc1-n1c(SCc2csc(-c3ccc(C(N)=O)cc3)n2)nnc1-c1ccncc1
InChIInChI=1S/C25H20N6OS2/c1-16-4-2-3-5-21(16)31-23(18-10-12-27-13-11-18)29-30-25(31)34-15-20-14-33-24(28-20)19-8-6-17(7-9-19)22(26)32/h2-14H,15H2,1H3,(H2,26,32)
InChIKeyWCTUIGDFVPHLGS-UHFFFAOYSA-N
MW484.61 g/mol
LogP5.15
Rot. Bonds7

About 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 55997389) has the molecular formula C25H20N6OS2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID55997389
Molecular FormulaC25H20N6OS2
Molecular Weight484.61 g/mol
Exact Mass484.11
IUPAC Name4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1ccccc1-n1c(SCc2csc(-c3ccc(C(N)=O)cc3)n2)nnc1-c1ccncc1
InChIInChI=1S/C25H20N6OS2/c1-16-4-2-3-5-21(16)31-23(18-10-12-27-13-11-18)29-30-25(31)34-15-20-14-33-24(28-20)19-8-6-17(7-9-19)22(26)32/h2-14H,15H2,1H3,(H2,26,32)
InChIKeyWCTUIGDFVPHLGS-UHFFFAOYSA-N
XLogP5.15
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 14066141
N-carbamoyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2691093
4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564824
4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564893
1-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 4647801
4-[4-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60563932
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 31633806
4-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]benzamide
CID 47364833
N-cyclopropyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2595371
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 56520111
N-(3-acetylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536313
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31393737

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (CID 55997389) is 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is Cc1ccccc1-n1c(SCc2csc(-c3ccc(C(N)=O)cc3)n2)nnc1-c1ccncc1.
What is the InChIKey of 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is WCTUIGDFVPHLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6OS2/c1-16-4-2-3-5-21(16)31-23(18-10-12-27-13-11-18)29-30-25(31)34-15-20-14-33-24(28-20)19-8-6-17(7-9-19)22(26)32/h2-14H,15H2,1H3,(H2,26,32).
What are the key properties of 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 484.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 55997389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).