3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole

C17H23N3O3S — CID 72928930

IUPAC3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C3CCCC3)nc2CCS(C)(=O)=O)cc1
InChIInChI=1S/C17H23N3O3S/c1-23-15-9-7-14(8-10-15)20-16(11-12-24(2,21)22)18-17(19-20)13-5-3-4-6-13/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyUGNMRUNYXNAJQC-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.52
Rot. Bonds6

About 3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole

3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole (PubChem CID 72928930) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole
PubChem CID72928930
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C3CCCC3)nc2CCS(C)(=O)=O)cc1
InChIInChI=1S/C17H23N3O3S/c1-23-15-9-7-14(8-10-15)20-16(11-12-24(2,21)22)18-17(19-20)13-5-3-4-6-13/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyUGNMRUNYXNAJQC-UHFFFAOYSA-N
XLogP2.52
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(ethylsulfinyl)ethyl]-3-isobutyl-1H-1,2,4-triazole
CID 50955114
5-(isopropoxymethyl)-3-isopropyl-1-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 50962810
1-(4-methoxy-phenyl)-5-(4-methylsulfonyl-phenyl)-3-trifluoromethyl-1H-1,2,4-triazole
CID 10200811
1-(4-ethoxy-phenyl)-5-(4-methylsulfonyl-phenyl)-3-trifluoromethyl-1H-1,2,4-triazole
CID 15491018
5-[(E)-2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 22226811
1-(3-Fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 22661041
5-[2-(4-Methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 69351791
Methyl [1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methanesulfonate
CID 141518231
3-Bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole
CID 163626786
3-(Benzylsulfanyl)-4-(4-methoxyphenyl)-5-(propan-2-YL)-4H-1,2,4-triazole
CID 24718777
3-Cyclohexyl-4-(4-methoxyphenyl)-5-{[(4-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazole
CID 24718779
4-(4-Methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole
CID 139222713

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole?
The IUPAC name of 3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole (CID 72928930) is 3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole?
The canonical SMILES for 3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole is COc1ccc(-n2nc(C3CCCC3)nc2CCS(C)(=O)=O)cc1.
What is the InChIKey of 3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole?
The InChIKey is UGNMRUNYXNAJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-23-15-9-7-14(8-10-15)20-16(11-12-24(2,21)22)18-17(19-20)13-5-3-4-6-13/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole?
3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole has a molecular weight of 349.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-(4-methoxyphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole is sourced from PubChem (CID 72928930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).