4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C13H14N4OS — CID 62884102

IUPAC4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCC(C)n1c(SCc2ccc(C#N)cc2)n[nH]c1=O
InChIInChI=1S/C13H14N4OS/c1-9(2)17-12(18)15-16-13(17)19-8-11-5-3-10(7-14)4-6-11/h3-6,9H,8H2,1-2H3,(H,15,18)
InChIKeyVBRDPOYSKCPUMO-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.32
Rot. Bonds4

About 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 62884102) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID62884102
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCC(C)n1c(SCc2ccc(C#N)cc2)n[nH]c1=O
InChIInChI=1S/C13H14N4OS/c1-9(2)17-12(18)15-16-13(17)19-8-11-5-3-10(7-14)4-6-11/h3-6,9H,8H2,1-2H3,(H,15,18)
InChIKeyVBRDPOYSKCPUMO-UHFFFAOYSA-N
XLogP2.32
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N'-hydroxy-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 76975728
2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698663
N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 76975737
3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104514379
5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63582175
3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80654642
5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63582352
3-[4-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240242
3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 79583404
3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883308
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 113471425
4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 47106415

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 62884102) is 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is CC(C)n1c(SCc2ccc(C#N)cc2)n[nH]c1=O.
What is the InChIKey of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is VBRDPOYSKCPUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9(2)17-12(18)15-16-13(17)19-8-11-5-3-10(7-14)4-6-11/h3-6,9H,8H2,1-2H3,(H,15,18).
What are the key properties of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 62884102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).