1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol

C14H19N3OS — CID 115813779

IUPAC1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
SMILESCSc1ccc(C(O)Cc2ncnn2C(C)C)cc1
InChIInChI=1S/C14H19N3OS/c1-10(2)17-14(15-9-16-17)8-13(18)11-4-6-12(19-3)7-5-11/h4-7,9-10,13,18H,8H2,1-3H3
InChIKeyBEWUBCXESKFSRP-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol

1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol (PubChem CID 115813779) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
PubChem CID115813779
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
SMILESCSc1ccc(C(O)Cc2ncnn2C(C)C)cc1
InChIInChI=1S/C14H19N3OS/c1-10(2)17-14(15-9-16-17)8-13(18)11-4-6-12(19-3)7-5-11/h4-7,9-10,13,18H,8H2,1-3H3
InChIKeyBEWUBCXESKFSRP-UHFFFAOYSA-N
XLogP2.86
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-dihydro-2-benzofuran-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813815
1-(5-fluoro-2-pyridinyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 79723844
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813911
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanol
CID 115813812
2-methyl-1-phenyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 104846308
1-(2,4-difluoro-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813820
1-(2,6-difluorophenyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 115813882
1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 113298221
1-(3-ethyl-2-pyridinyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 82729587
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(thiadiazol-4-yl)ethanol
CID 105107866
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(thiadiazol-5-yl)ethanol
CID 105107892

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol (CID 115813779) is 1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol is CSc1ccc(C(O)Cc2ncnn2C(C)C)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The InChIKey is BEWUBCXESKFSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10(2)17-14(15-9-16-17)8-13(18)11-4-6-12(19-3)7-5-11/h4-7,9-10,13,18H,8H2,1-3H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol has a molecular weight of 277.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol is sourced from PubChem (CID 115813779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).