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

C12H13N5S — CID 81052450

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(Sc2nnc(C)n2C)c(C#N)c(C)n1
InChIInChI=1S/C12H13N5S/c1-7-5-11(10(6-13)8(2)14-7)18-12-16-15-9(3)17(12)4/h5H,1-4H3
InChIKeyKEZOTICMPYPMNE-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.16
Rot. Bonds2

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile (PubChem CID 81052450) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
PubChem CID81052450
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(Sc2nnc(C)n2C)c(C#N)c(C)n1
InChIInChI=1S/C12H13N5S/c1-7-5-11(10(6-13)8(2)14-7)18-12-16-15-9(3)17(12)4/h5H,1-4H3
InChIKeyKEZOTICMPYPMNE-UHFFFAOYSA-N
XLogP2.16
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile (CID 81052450) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile is Cc1cc(Sc2nnc(C)n2C)c(C#N)c(C)n1.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile?
The InChIKey is KEZOTICMPYPMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-7-5-11(10(6-13)8(2)14-7)18-12-16-15-9(3)17(12)4/h5H,1-4H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile has a molecular weight of 259.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 81052450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).