4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile

C15H11N5S — CID 62301459

IUPAC4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
SMILESCc1ccc(C#N)c(Sc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C15H11N5S/c1-11-7-8-12(10-16)14(9-11)21-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-9H,1H3
InChIKeyOSZBTICSEBKQSK-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.99
Rot. Bonds3

About 4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile

4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile (PubChem CID 62301459) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
PubChem CID62301459
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
SMILESCc1ccc(C#N)c(Sc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C15H11N5S/c1-11-7-8-12(10-16)14(9-11)21-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-9H,1H3
InChIKeyOSZBTICSEBKQSK-UHFFFAOYSA-N
XLogP2.99
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 114904973
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
1-(2,5-dimethylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 2649844
3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 28972796
3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63801853
3-chloro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 594148
2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
CID 135626882
5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 66078113
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile
CID 167958343
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708988
1-(2-methylpropyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 17449592

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile?
The IUPAC name of 4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile (CID 62301459) is 4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile.
What is the SMILES notation for 4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile?
The canonical SMILES for 4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile is Cc1ccc(C#N)c(Sc2nnnn2-c2ccccc2)c1.
What is the InChIKey of 4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile?
The InChIKey is OSZBTICSEBKQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S/c1-11-7-8-12(10-16)14(9-11)21-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-9H,1H3.
What are the key properties of 4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile?
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile has a molecular weight of 293.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile is sourced from PubChem (CID 62301459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).