2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile

C10H9N5S — CID 2615933

IUPAC2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile
SMILESCc1ccc(-n2nnnc2SCC#N)cc1
InChIInChI=1S/C10H9N5S/c1-8-2-4-9(5-3-8)15-10(12-13-14-15)16-7-6-11/h2-5H,7H2,1H3
InChIKeyICPJLUDZFJSMQX-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.59
Rot. Bonds3

About 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile (PubChem CID 2615933) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile
PubChem CID2615933
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile
SMILESCc1ccc(-n2nnnc2SCC#N)cc1
InChIInChI=1S/C10H9N5S/c1-8-2-4-9(5-3-8)15-10(12-13-14-15)16-7-6-11/h2-5H,7H2,1H3
InChIKeyICPJLUDZFJSMQX-UHFFFAOYSA-N
XLogP1.59
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 18777070
5-(2-bromoprop-2-enylsulfanyl)-1-(4-methylphenyl)tetrazole
CID 52727680
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615643
3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42067106
1-(4-bromophenyl)-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 11291381
5-[(4-bromophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615935
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
CID 4566380
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615946
2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128403
N-tert-butyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615701
N-(3-cyanothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615682

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile (CID 2615933) is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile is Cc1ccc(-n2nnnc2SCC#N)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile?
The InChIKey is ICPJLUDZFJSMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c1-8-2-4-9(5-3-8)15-10(12-13-14-15)16-7-6-11/h2-5H,7H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile?
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile has a molecular weight of 231.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile is sourced from PubChem (CID 2615933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).