2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile

C11H12N6S — CID 113385947

IUPAC2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
SMILESCCSc1cccc(NCc2nn[nH]n2)c1C#N
InChIInChI=1S/C11H12N6S/c1-2-18-10-5-3-4-9(8(10)6-12)13-7-11-14-16-17-15-11/h3-5,13H,2,7H2,1H3,(H,14,15,16,17)
InChIKeyTZNQHYRREQPERG-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.80
Rot. Bonds5

About 2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile

2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile (PubChem CID 113385947) has the molecular formula C11H12N6S and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
PubChem CID113385947
Molecular FormulaC11H12N6S
Molecular Weight260.33 g/mol
Exact Mass260.08
IUPAC Name2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
SMILESCCSc1cccc(NCc2nn[nH]n2)c1C#N
InChIInChI=1S/C11H12N6S/c1-2-18-10-5-3-4-9(8(10)6-12)13-7-11-14-16-17-15-11/h3-5,13H,2,7H2,1H3,(H,14,15,16,17)
InChIKeyTZNQHYRREQPERG-UHFFFAOYSA-N
XLogP1.80
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
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2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
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2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
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2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
CID 106236970
2-ethylsulfanyl-6-(piperidin-4-ylamino)benzonitrile
CID 113385991
2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 106034672
2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
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2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
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2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile (CID 113385947) is 2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile is CCSc1cccc(NCc2nn[nH]n2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile?
The InChIKey is TZNQHYRREQPERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6S/c1-2-18-10-5-3-4-9(8(10)6-12)13-7-11-14-16-17-15-11/h3-5,13H,2,7H2,1H3,(H,14,15,16,17).
What are the key properties of 2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile?
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile has a molecular weight of 260.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 113385947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).