2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile

C10H6F3N5S — CID 43331169

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile
SMILESCn1nnnc1Sc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C10H6F3N5S/c1-18-9(15-16-17-18)19-8-3-2-7(10(11,12)13)4-6(8)5-14/h2-4H,1H3
InChIKeyWYOIXJPJRIFLKF-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.25
Rot. Bonds2

About 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile

2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile (PubChem CID 43331169) has the molecular formula C10H6F3N5S and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile
PubChem CID43331169
Molecular FormulaC10H6F3N5S
Molecular Weight285.25 g/mol
Exact Mass285.03
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile
SMILESCn1nnnc1Sc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C10H6F3N5S/c1-18-9(15-16-17-18)19-8-3-2-7(10(11,12)13)4-6(8)5-14/h2-4H,1H3
InChIKeyWYOIXJPJRIFLKF-UHFFFAOYSA-N
XLogP2.25
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile (CID 43331169) is 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile is Cn1nnnc1Sc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is WYOIXJPJRIFLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5S/c1-18-9(15-16-17-18)19-8-3-2-7(10(11,12)13)4-6(8)5-14/h2-4H,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile?
2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 285.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43331169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).