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

C18H17N5S — CID 133396557

IUPAC2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(-c2nnc(Sc3cc(C)nc(C)c3C#N)n2C)cc1
InChIInChI=1S/C18H17N5S/c1-11-5-7-14(8-6-11)17-21-22-18(23(17)4)24-16-9-12(2)20-13(3)15(16)10-19/h5-9H,1-4H3
InChIKeyOJVOSCGEGPSYJX-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.83
Rot. Bonds3

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

2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (PubChem CID 133396557) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
PubChem CID133396557
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(-c2nnc(Sc3cc(C)nc(C)c3C#N)n2C)cc1
InChIInChI=1S/C18H17N5S/c1-11-5-7-14(8-6-11)17-21-22-18(23(17)4)24-16-9-12(2)20-13(3)15(16)10-19/h5-9H,1-4H3
InChIKeyOJVOSCGEGPSYJX-UHFFFAOYSA-N
XLogP3.83
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
CID 81052450
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methoxy-2-methylquinoline
CID 8002846
4-ethylsulfanyl-2,6-dimethylpyridine-3-carbonitrile
CID 81052061
6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 133391894
4-(3-methoxyphenyl)sulfanyl-2,6-dimethylpyridine-3-carbonitrile
CID 81052296
N-[4-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]phenyl]acetamide
CID 81042138
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864384
4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile
CID 81051993
2,6-dimethyl-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carbonitrile
CID 133396948
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2603221
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151027
2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81054024

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (CID 133396557) is 2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is Cc1ccc(-c2nnc(Sc3cc(C)nc(C)c3C#N)n2C)cc1.
What is the InChIKey of 2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The InChIKey is OJVOSCGEGPSYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-11-5-7-14(8-6-11)17-21-22-18(23(17)4)24-16-9-12(2)20-13(3)15(16)10-19/h5-9H,1-4H3.
What are the key properties of 2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile has a molecular weight of 335.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 133396557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).