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

C15H18ClN3OS — CID 112777063

IUPAC3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(SCC2CCCO2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3OS/c1-2-19-14(11-5-3-6-12(16)9-11)17-18-15(19)21-10-13-7-4-8-20-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3
InChIKeyHAXHEVAAJALUNQ-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.89
Rot. Bonds5

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

3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 112777063) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID112777063
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(SCC2CCCO2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3OS/c1-2-19-14(11-5-3-6-12(16)9-11)17-18-15(19)21-10-13-7-4-8-20-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3
InChIKeyHAXHEVAAJALUNQ-UHFFFAOYSA-N
XLogP3.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7724108
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7363197
4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1435321
4-[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1-[(3-chlorophenyl)methyl]piperidine
CID 26329379
3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole
CID 86058119
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3898932
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 30136711
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole (CID 112777063) is 3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole is CCn1c(SCC2CCCO2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is HAXHEVAAJALUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-2-19-14(11-5-3-6-12(16)9-11)17-18-15(19)21-10-13-7-4-8-20-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 323.85 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 112777063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).