5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile

C12H13N5S — CID 60625385

IUPAC5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
SMILESN#CCCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C12H13N5S/c13-9-5-2-6-10-18-12-14-15-16-17(12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,10H2
InChIKeyOPQHJIDCJJMFQL-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.45
Rot. Bonds6

About 5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile

5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile (PubChem CID 60625385) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile.

Molecular Properties

Compound Name5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
PubChem CID60625385
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
SMILESN#CCCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C12H13N5S/c13-9-5-2-6-10-18-12-14-15-16-17(12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,10H2
InChIKeyOPQHJIDCJJMFQL-UHFFFAOYSA-N
XLogP2.45
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
1-phenyl-5-(2-propan-2-yloxyethylsulfanyl)tetrazole
CID 47095844
3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
CID 62577666
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 84602417
2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole
CID 2328314
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
CID 15944365
methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate
CID 71762755

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile?
The IUPAC name of 5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile (CID 60625385) is 5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile.
What is the SMILES notation for 5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile?
The canonical SMILES for 5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile is N#CCCCCSc1nnnn1-c1ccccc1.
What is the InChIKey of 5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile?
The InChIKey is OPQHJIDCJJMFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c13-9-5-2-6-10-18-12-14-15-16-17(12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,10H2.
What are the key properties of 5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile?
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile has a molecular weight of 259.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile is sourced from PubChem (CID 60625385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).