2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile

C14H12N4S — CID 2998022

IUPAC2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile
SMILESCc1cc2nnc(SC(C)C#N)n2c2ccccc12
InChIInChI=1S/C14H12N4S/c1-9-7-13-16-17-14(19-10(2)8-15)18(13)12-6-4-3-5-11(9)12/h3-7,10H,1-2H3
InChIKeyLWVJCTAETOQWNG-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.20
Rot. Bonds2

About 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile (PubChem CID 2998022) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile
PubChem CID2998022
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile
SMILESCc1cc2nnc(SC(C)C#N)n2c2ccccc12
InChIInChI=1S/C14H12N4S/c1-9-7-13-16-17-14(19-10(2)8-15)18(13)12-6-4-3-5-11(9)12/h3-7,10H,1-2H3
InChIKeyLWVJCTAETOQWNG-UHFFFAOYSA-N
XLogP3.20
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile (CID 2998022) is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile is Cc1cc2nnc(SC(C)C#N)n2c2ccccc12.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile?
The InChIKey is LWVJCTAETOQWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-9-7-13-16-17-14(19-10(2)8-15)18(13)12-6-4-3-5-11(9)12/h3-7,10H,1-2H3.
What are the key properties of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile?
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile has a molecular weight of 268.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 2998022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).