3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

C18H21N3OS2 — CID 95788551

IUPAC3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESCOc1cccc([C@H](C)Sc2nnc(C)n2CCc2cccs2)c1
InChIInChI=1S/C18H21N3OS2/c1-13(15-6-4-7-16(12-15)22-3)24-18-20-19-14(2)21(18)10-9-17-8-5-11-23-17/h4-8,11-13H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyYKDRFHLHIFYKAN-ZDUSSCGKSA-N
MW359.52 g/mol
LogP4.75
Rot. Bonds7

About 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (PubChem CID 95788551) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
PubChem CID95788551
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESCOc1cccc([C@H](C)Sc2nnc(C)n2CCc2cccs2)c1
InChIInChI=1S/C18H21N3OS2/c1-13(15-6-4-7-16(12-15)22-3)24-18-20-19-14(2)21(18)10-9-17-8-5-11-23-17/h4-8,11-13H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyYKDRFHLHIFYKAN-ZDUSSCGKSA-N
XLogP4.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole with MolForge

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Related Compounds

4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931425
1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 43204723
(1R)-1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 28668693
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine
CID 64628643
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17419952
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
3-(3-methoxyphenyl)-4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 4832987
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774263
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 18085579
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010797
2-[(1R)-1-(3-methoxyphenyl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 39044732
3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010799

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The IUPAC name of 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (CID 95788551) is 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is COc1cccc([C@H](C)Sc2nnc(C)n2CCc2cccs2)c1.
What is the InChIKey of 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The InChIKey is YKDRFHLHIFYKAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-13(15-6-4-7-16(12-15)22-3)24-18-20-19-14(2)21(18)10-9-17-8-5-11-23-17/h4-8,11-13H,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole has a molecular weight of 359.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 95788551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).