2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile

C19H18N4S — CID 122191585

IUPAC2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccccc2)c1
InChIInChI=1S/C19H18N4S/c1-19(2,12-20)16-8-15(11-23-14-21-13-22-23)9-18(10-16)24-17-6-4-3-5-7-17/h3-10,13-14H,11H2,1-2H3
InChIKeyVQGQIJBFJLZQES-UHFFFAOYSA-N
MW334.45 g/mol
LogP4.28
Rot. Bonds5

About 2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile

2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile (PubChem CID 122191585) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
PubChem CID122191585
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccccc2)c1
InChIInChI=1S/C19H18N4S/c1-19(2,12-20)16-8-15(11-23-14-21-13-22-23)9-18(10-16)24-17-6-4-3-5-7-17/h3-10,13-14H,11H2,1-2H3
InChIKeyVQGQIJBFJLZQES-UHFFFAOYSA-N
XLogP4.28
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile (CID 122191585) is 2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile is CC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccccc2)c1.
What is the InChIKey of 2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The InChIKey is VQGQIJBFJLZQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4S/c1-19(2,12-20)16-8-15(11-23-14-21-13-22-23)9-18(10-16)24-17-6-4-3-5-7-17/h3-10,13-14H,11H2,1-2H3.
What are the key properties of 2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile has a molecular weight of 334.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile is sourced from PubChem (CID 122191585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).