4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole

C15H21N3OS — CID 47095919

IUPAC4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole
SMILESCCn1c(SCC(C)C)nnc1-c1ccccc1OC
InChIInChI=1S/C15H21N3OS/c1-5-18-14(12-8-6-7-9-13(12)19-4)16-17-15(18)20-10-11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyCBHIKZCNECVNIL-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.72
Rot. Bonds6

About 4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole

4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole (PubChem CID 47095919) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole
PubChem CID47095919
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole
SMILESCCn1c(SCC(C)C)nnc1-c1ccccc1OC
InChIInChI=1S/C15H21N3OS/c1-5-18-14(12-8-6-7-9-13(12)19-4)16-17-15(18)20-10-11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyCBHIKZCNECVNIL-UHFFFAOYSA-N
XLogP3.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 42187643
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3168318
2-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5206617
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3926139
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
CID 41423540
4-ethyl-3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazole
CID 78812330
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3167180
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 5135109
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 78278793
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 4270357
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19730417

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole (CID 47095919) is 4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole is CCn1c(SCC(C)C)nnc1-c1ccccc1OC.
What is the InChIKey of 4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole?
The InChIKey is CBHIKZCNECVNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-5-18-14(12-8-6-7-9-13(12)19-4)16-17-15(18)20-10-11(2)3/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole?
4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole has a molecular weight of 291.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 47095919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).