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

C15H18N4OS — CID 19349411

IUPAC2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
SMILESCS(=O)Cc1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C15H18N4OS/c1-15(2,9-16)14-5-12(7-19-11-17-10-18-19)4-13(6-14)8-21(3)20/h4-6,10-11H,7-8H2,1-3H3
InChIKeySQBDWPQQRIWFJC-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.01
Rot. Bonds5

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

2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile (PubChem CID 19349411) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
PubChem CID19349411
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
SMILESCS(=O)Cc1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C15H18N4OS/c1-15(2,9-16)14-5-12(7-19-11-17-10-18-19)4-13(6-14)8-21(3)20/h4-6,10-11H,7-8H2,1-3H3
InChIKeySQBDWPQQRIWFJC-UHFFFAOYSA-N
XLogP2.01
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.01
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-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile (CID 19349411) is 2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile is CS(=O)Cc1cc(Cn2cncn2)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The InChIKey is SQBDWPQQRIWFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-15(2,9-16)14-5-12(7-19-11-17-10-18-19)4-13(6-14)8-21(3)20/h4-6,10-11H,7-8H2,1-3H3.
What are the key properties of 2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
2-methyl-2-[3-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile has a molecular weight of 302.40 g/mol, XLogP of 2.01, 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-(methylsulfinylmethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile is sourced from PubChem (CID 19349411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).