3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole

C18H18ClN3S — CID 16518810

IUPAC3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SC(C)c3ccccc3Cl)n2C)cc1
InChIInChI=1S/C18H18ClN3S/c1-12-8-10-14(11-9-12)17-20-21-18(22(17)3)23-13(2)15-6-4-5-7-16(15)19/h4-11,13H,1-3H3
InChIKeyIIDXKMFVFDTUHA-UHFFFAOYSA-N
MW343.88 g/mol
LogP5.30
Rot. Bonds4

About 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole

3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole (PubChem CID 16518810) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
PubChem CID16518810
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SC(C)c3ccccc3Cl)n2C)cc1
InChIInChI=1S/C18H18ClN3S/c1-12-8-10-14(11-9-12)17-20-21-18(22(17)3)23-13(2)15-6-4-5-7-16(15)19/h4-11,13H,1-3H3
InChIKeyIIDXKMFVFDTUHA-UHFFFAOYSA-N
XLogP5.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.88
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8025445
3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 2551331
3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole
CID 7841267
3-(4-chlorophenyl)-5-[1-(2-chlorophenyl)ethylsulfanyl]-4-ethyl-1,2,4-triazole
CID 18292838
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804
3-(2-chlorophenyl)-4-methyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 7690316
3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 94585232
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7638246
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864384
1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
CID 17438456
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 4825071
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16560493

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole (CID 16518810) is 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-c2nnc(SC(C)c3ccccc3Cl)n2C)cc1.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is IIDXKMFVFDTUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c1-12-8-10-14(11-9-12)17-20-21-18(22(17)3)23-13(2)15-6-4-5-7-16(15)19/h4-11,13H,1-3H3.
What are the key properties of 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 343.88 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 16518810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).