3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole

C15H17N5OS — CID 47502217

IUPAC3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(SCCn3cccn3)n2C)c1
InChIInChI=1S/C15H17N5OS/c1-19-14(12-5-3-6-13(11-12)21-2)17-18-15(19)22-10-9-20-8-4-7-16-20/h3-8,11H,9-10H2,1-2H3
InChIKeyYIZHJQMMHBDNQG-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.48
Rot. Bonds6

About 3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole

3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole (PubChem CID 47502217) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole
PubChem CID47502217
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(SCCn3cccn3)n2C)c1
InChIInChI=1S/C15H17N5OS/c1-19-14(12-5-3-6-13(11-12)21-2)17-18-15(19)22-10-9-20-8-4-7-16-20/h3-8,11H,9-10H2,1-2H3
InChIKeyYIZHJQMMHBDNQG-UHFFFAOYSA-N
XLogP2.48
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-diethylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730543
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18079390
1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 17423623
N-(2,4-dimethoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500679
N-(4-fluorophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500680
N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301677
N-(2,3-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500672
N-(3-acetylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500681
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
methyl 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6467002
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole (CID 47502217) is 3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole is COc1cccc(-c2nnc(SCCn3cccn3)n2C)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole?
The InChIKey is YIZHJQMMHBDNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-19-14(12-5-3-6-13(11-12)21-2)17-18-15(19)22-10-9-20-8-4-7-16-20/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole?
3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole has a molecular weight of 315.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 47502217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).