3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

C19H17N5O2S — CID 1253767

IUPAC3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3C)n2)cc1
InChIInChI=1S/C19H17N5O2S/c1-24-18(14-6-4-3-5-7-14)21-22-19(24)27-12-16-20-17(23-26-16)13-8-10-15(25-2)11-9-13/h3-11H,12H2,1-2H3
InChIKeyXUOZWHDJOWYCAW-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.83
Rot. Bonds6

About 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 1253767) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID1253767
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3C)n2)cc1
InChIInChI=1S/C19H17N5O2S/c1-24-18(14-6-4-3-5-7-14)21-22-19(24)27-12-16-20-17(23-26-16)13-8-10-15(25-2)11-9-13/h3-11H,12H2,1-2H3
InChIKeyXUOZWHDJOWYCAW-UHFFFAOYSA-N
XLogP3.83
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-Methoxyphenyl)-5-({[4-(4-Methoxyphenyl)-5-Methyl-4h-1,2,4-Triazol-3-Yl]sulfanyl}methyl)-1,2,4-Oxadiazole
CID 16013184
4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
2-[5-(4-Methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 4826240
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10029368
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylcyclohexyl)acetamide
CID 665003
2-((5-(4-methoxyphenyl)-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 726825
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1260661
{[4-benzyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 2219933
3-(3,4-dimethoxyphenyl)-5-({[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole
CID 2230304

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 1253767) is 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3C)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is XUOZWHDJOWYCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-24-18(14-6-4-3-5-7-14)21-22-19(24)27-12-16-20-17(23-26-16)13-8-10-15(25-2)11-9-13/h3-11H,12H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 379.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1253767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).