4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile

C14H16N4OS — CID 110885214

IUPAC4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
SMILESCC(C)n1cnnc1SCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4OS/c1-10(2)18-9-16-17-14(18)20-8-13(19)12-5-3-11(7-15)4-6-12/h3-6,9-10,13,19H,8H2,1-2H3
InChIKeyHPZVISVTVQLPKY-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.56
Rot. Bonds5

About 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile

4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile (PubChem CID 110885214) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
PubChem CID110885214
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
SMILESCC(C)n1cnnc1SCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4OS/c1-10(2)18-9-16-17-14(18)20-8-13(19)12-5-3-11(7-15)4-6-12/h3-6,9-10,13,19H,8H2,1-2H3
InChIKeyHPZVISVTVQLPKY-UHFFFAOYSA-N
XLogP2.56
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883336
4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile
CID 110885206
(1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 95628711
1-(4-fluoro-2-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 111629902
1-(4-ethylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879453
1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 62266642
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole
CID 130718828
4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile
CID 110885224
3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 47094938
1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 51223206
N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile (CID 110885214) is 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile is CC(C)n1cnnc1SCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile?
The InChIKey is HPZVISVTVQLPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-10(2)18-9-16-17-14(18)20-8-13(19)12-5-3-11(7-15)4-6-12/h3-6,9-10,13,19H,8H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile?
4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile has a molecular weight of 288.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile is sourced from PubChem (CID 110885214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).