3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole

C12H14ClN3S — CID 60591920

IUPAC3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCCC(Sc1nncn1C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3S/c1-3-11(9-4-6-10(13)7-5-9)17-12-15-14-8-16(12)2/h4-8,11H,3H2,1-2H3
InChIKeyOJXDMFHTSMIJBS-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.71
Rot. Bonds4

About 3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole

3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 60591920) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID60591920
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCCC(Sc1nncn1C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3S/c1-3-11(9-4-6-10(13)7-5-9)17-12-15-14-8-16(12)2/h4-8,11H,3H2,1-2H3
InChIKeyOJXDMFHTSMIJBS-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
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3-ethylsulfanyl-4-methyl-1,2,4-triazole
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3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
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CID 47004082
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 7326586
N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64650109
3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
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2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 55019254
1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 62266642
N-(4-chloro-2-hydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9350372
5-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole (CID 60591920) is 3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole is CCC(Sc1nncn1C)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is OJXDMFHTSMIJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-3-11(9-4-6-10(13)7-5-9)17-12-15-14-8-16(12)2/h4-8,11H,3H2,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole?
3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 267.79 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 60591920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).