1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol

C13H17N3OS — CID 107047903

IUPAC1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol
SMILESCc1ccc(SCC(O)Cc2cn(C)nn2)cc1
InChIInChI=1S/C13H17N3OS/c1-10-3-5-13(6-4-10)18-9-12(17)7-11-8-16(2)15-14-11/h3-6,8,12,17H,7,9H2,1-2H3
InChIKeyLJOROEMJOLTAGK-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.82
Rot. Bonds5

About 1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol

1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol (PubChem CID 107047903) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol
PubChem CID107047903
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol
SMILESCc1ccc(SCC(O)Cc2cn(C)nn2)cc1
InChIInChI=1S/C13H17N3OS/c1-10-3-5-13(6-4-10)18-9-12(17)7-11-8-16(2)15-14-11/h3-6,8,12,17H,7,9H2,1-2H3
InChIKeyLJOROEMJOLTAGK-UHFFFAOYSA-N
XLogP1.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107045999
1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine
CID 107049671
1-(3,5-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66064590
1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-ol
CID 60722243
1-(1-ethylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66066757
[1-(1-methyltriazol-4-yl)-3-phenylsulfanylpropan-2-yl]hydrazine
CID 107066129
1-(1-methyltriazol-4-yl)hexan-2-ol
CID 107046013
4-methoxy-1-(1-methyltriazol-4-yl)butan-2-ol
CID 107047724
1-(4-chlorophenyl)sulfanyl-3-(4-methylphenyl)propan-2-ol
CID 66145326
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole
CID 107058130
1-(2,6-dichlorophenyl)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107047739
1-(3-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66065371

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol (CID 107047903) is 1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol is Cc1ccc(SCC(O)Cc2cn(C)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol?
The InChIKey is LJOROEMJOLTAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10-3-5-13(6-4-10)18-9-12(17)7-11-8-16(2)15-14-11/h3-6,8,12,17H,7,9H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol?
1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol has a molecular weight of 263.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol is sourced from PubChem (CID 107047903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).