4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile

C21H17N5O3S — CID 158947264

IUPAC4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#Cc1ccccc1-c1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C14H9N5.C7H8O3S/c15-8-10-4-1-2-6-12(10)14-17-13(18-19-14)11-5-3-7-16-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-7,9H,(H,17,18,19);2-5H,1H3,(H,8,9,10)
InChIKeyCMEDYYDXZDMNQI-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.65
Rot. Bonds3

About 4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile

4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile (PubChem CID 158947264) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile
PubChem CID158947264
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#Cc1ccccc1-c1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C14H9N5.C7H8O3S/c15-8-10-4-1-2-6-12(10)14-17-13(18-19-14)11-5-3-7-16-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-7,9H,(H,17,18,19);2-5H,1H3,(H,8,9,10)
InChIKeyCMEDYYDXZDMNQI-UHFFFAOYSA-N
XLogP3.65
TPSA132.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
CID 177307387
3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 43826489
2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609110
2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 168522742
methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 168548667
sodium 2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyridine
CID 22564555
lithium;hydride;4-methylbenzenesulfonic acid;pyridine
CID 174906944
5-(2-chlorophenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 4730439
azulene;4-methylbenzenesulfonic acid
CID 172756596
2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 37068902
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
CID 118437639

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile?
The IUPAC name of 4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile (CID 158947264) is 4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile is Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccccc1-c1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile?
The InChIKey is CMEDYYDXZDMNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5.C7H8O3S/c15-8-10-4-1-2-6-12(10)14-17-13(18-19-14)11-5-3-7-16-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-7,9H,(H,17,18,19);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile?
4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile has a molecular weight of 419.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile is sourced from PubChem (CID 158947264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).