3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole

C12H14ClN3S — CID 967172

IUPAC3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1nnc(-c2ccc(Cl)cc2)n1CC
InChIInChI=1S/C12H14ClN3S/c1-3-16-11(14-15-12(16)17-4-2)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3
InChIKeyILUUOIMNUISBBB-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.73
Rot. Bonds4

About 3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole

3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole (PubChem CID 967172) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
PubChem CID967172
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1nnc(-c2ccc(Cl)cc2)n1CC
InChIInChI=1S/C12H14ClN3S/c1-3-16-11(14-15-12(16)17-4-2)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3
InChIKeyILUUOIMNUISBBB-UHFFFAOYSA-N
XLogP3.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 2615977
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3917147
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2660015
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 3327916
1-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3363188
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 1135996
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2615994
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 2041955
2-(4-bromophenyl)-5-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 16505698
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173930

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole (CID 967172) is 3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole is CCSc1nnc(-c2ccc(Cl)cc2)n1CC.
What is the InChIKey of 3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole?
The InChIKey is ILUUOIMNUISBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-3-16-11(14-15-12(16)17-4-2)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole?
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole has a molecular weight of 267.79 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 967172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).