2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile

C11H11N5S — CID 81052298

IUPAC2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(Sc2n[nH]c(C)n2)c(C#N)c(C)n1
InChIInChI=1S/C11H11N5S/c1-6-4-10(9(5-12)7(2)13-6)17-11-14-8(3)15-16-11/h4H,1-3H3,(H,14,15,16)
InChIKeyBJRFQKNCNRSOFN-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.15
Rot. Bonds2

About 2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile

2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile (PubChem CID 81052298) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
PubChem CID81052298
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(Sc2n[nH]c(C)n2)c(C#N)c(C)n1
InChIInChI=1S/C11H11N5S/c1-6-4-10(9(5-12)7(2)13-6)17-11-14-8(3)15-16-11/h4H,1-3H3,(H,14,15,16)
InChIKeyBJRFQKNCNRSOFN-UHFFFAOYSA-N
XLogP2.15
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile (CID 81052298) is 2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile is Cc1cc(Sc2n[nH]c(C)n2)c(C#N)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile?
The InChIKey is BJRFQKNCNRSOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S/c1-6-4-10(9(5-12)7(2)13-6)17-11-14-8(3)15-16-11/h4H,1-3H3,(H,14,15,16).
What are the key properties of 2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile?
2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile has a molecular weight of 245.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 81052298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).