4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole

C13H16ClN3S — CID 113482962

IUPAC4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole
SMILESCCC(Cl)c1cn(CCSc2ccccc2)nn1
InChIInChI=1S/C13H16ClN3S/c1-2-12(14)13-10-17(16-15-13)8-9-18-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3
InChIKeyYXPYTMGJWMAARE-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.76
Rot. Bonds6

About 4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole

4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole (PubChem CID 113482962) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole
PubChem CID113482962
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole
SMILESCCC(Cl)c1cn(CCSc2ccccc2)nn1
InChIInChI=1S/C13H16ClN3S/c1-2-12(14)13-10-17(16-15-13)8-9-18-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3
InChIKeyYXPYTMGJWMAARE-UHFFFAOYSA-N
XLogP3.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole
CID 62400086
1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol
CID 79228275
4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
CID 113482933
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole
CID 113482950
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 80743458
4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole
CID 105374826
N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
CID 79229111
1-[1-(2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106227563
2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid
CID 107461358
1-[1-(2-phenoxyethyl)triazol-4-yl]ethanol
CID 81444678
1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid
CID 43516936
3-(chloromethyl)pentylsulfanylbenzene
CID 79224283

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole?
The IUPAC name of 4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole (CID 113482962) is 4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole?
The canonical SMILES for 4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole is CCC(Cl)c1cn(CCSc2ccccc2)nn1.
What is the InChIKey of 4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole?
The InChIKey is YXPYTMGJWMAARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-2-12(14)13-10-17(16-15-13)8-9-18-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3.
What are the key properties of 4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole?
4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole has a molecular weight of 281.81 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole is sourced from PubChem (CID 113482962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).