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

C21H16N6OS2 — CID 37326560

IUPAC3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1ccccc1-n1c(SCc2noc(-c3cccs3)n2)nnc1-c1cccnc1
InChIInChI=1S/C21H16N6OS2/c1-14-6-2-3-8-16(14)27-19(15-7-4-10-22-12-15)24-25-21(27)30-13-18-23-20(28-26-18)17-9-5-11-29-17/h2-12H,13H2,1H3
InChIKeyIRAOGEWWTUATJM-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.04
Rot. Bonds6

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

3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 37326560) has the molecular formula C21H16N6OS2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID37326560
Molecular FormulaC21H16N6OS2
Molecular Weight432.53 g/mol
Exact Mass432.08
IUPAC Name3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1ccccc1-n1c(SCc2noc(-c3cccs3)n2)nnc1-c1cccnc1
InChIInChI=1S/C21H16N6OS2/c1-14-6-2-3-8-16(14)27-19(15-7-4-10-22-12-15)24-25-21(27)30-13-18-23-20(28-26-18)17-9-5-11-29-17/h2-12H,13H2,1H3
InChIKeyIRAOGEWWTUATJM-UHFFFAOYSA-N
XLogP5.04
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

3-methyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18147404
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 10067157
3-tert-butyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31529792
5-phenyl-3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 78827208
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2365293
3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 29461594
5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42891884
3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 78827118
1-(3-bromothiophen-2-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55753908
2-methyl-7-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482363
9-methyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46805754

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole (CID 37326560) is 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole is Cc1ccccc1-n1c(SCc2noc(-c3cccs3)n2)nnc1-c1cccnc1.
What is the InChIKey of 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is IRAOGEWWTUATJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS2/c1-14-6-2-3-8-16(14)27-19(15-7-4-10-22-12-15)24-25-21(27)30-13-18-23-20(28-26-18)17-9-5-11-29-17/h2-12H,13H2,1H3.
What are the key properties of 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 432.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 37326560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).