1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol

C13H17FN4OS — CID 111629939

IUPAC1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol
SMILESCc1cc(F)ccc1C(O)CSc1nnnn1C(C)C
InChIInChI=1S/C13H17FN4OS/c1-8(2)18-13(15-16-17-18)20-7-12(19)11-5-4-10(14)6-9(11)3/h4-6,8,12,19H,7H2,1-3H3
InChIKeyVAZZSVYHAQWRIO-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.53
Rot. Bonds5

About 1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol

1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol (PubChem CID 111629939) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol
PubChem CID111629939
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol
SMILESCc1cc(F)ccc1C(O)CSc1nnnn1C(C)C
InChIInChI=1S/C13H17FN4OS/c1-8(2)18-13(15-16-17-18)20-7-12(19)11-5-4-10(14)6-9(11)3/h4-6,8,12,19H,7H2,1-3H3
InChIKeyVAZZSVYHAQWRIO-UHFFFAOYSA-N
XLogP2.53
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluoro-2-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 111629902
1-(2-chlorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol
CID 110897656
1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 111629924
1-(4-fluoro-2-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 111629906
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
CID 111629922
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
CID 111629920
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 51287408
1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110897566
2-cyclopentylsulfanyl-1-(4-fluoro-2-methylphenyl)ethanol
CID 65138964
(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
CID 27139260
5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 52520760

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol (CID 111629939) is 1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol is Cc1cc(F)ccc1C(O)CSc1nnnn1C(C)C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol?
The InChIKey is VAZZSVYHAQWRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4OS/c1-8(2)18-13(15-16-17-18)20-7-12(19)11-5-4-10(14)6-9(11)3/h4-6,8,12,19H,7H2,1-3H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol?
1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol has a molecular weight of 296.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol is sourced from PubChem (CID 111629939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).