3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile

C13H12F3N5S — CID 119038956

IUPAC3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile
SMILESCc1ccc(CC(C#N)Sc2nnnn2CC(F)(F)F)cc1
InChIInChI=1S/C13H12F3N5S/c1-9-2-4-10(5-3-9)6-11(7-17)22-12-18-19-20-21(12)8-13(14,15)16/h2-5,11H,6,8H2,1H3
InChIKeyCQLLAIXHZJFKKA-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.77
Rot. Bonds5

About 3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile

3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile (PubChem CID 119038956) has the molecular formula C13H12F3N5S and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile
PubChem CID119038956
Molecular FormulaC13H12F3N5S
Molecular Weight327.34 g/mol
Exact Mass327.08
IUPAC Name3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile
SMILESCc1ccc(CC(C#N)Sc2nnnn2CC(F)(F)F)cc1
InChIInChI=1S/C13H12F3N5S/c1-9-2-4-10(5-3-9)6-11(7-17)22-12-18-19-20-21(12)8-13(14,15)16/h2-5,11H,6,8H2,1H3
InChIKeyCQLLAIXHZJFKKA-UHFFFAOYSA-N
XLogP2.77
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile?
The IUPAC name of 3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile (CID 119038956) is 3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile is Cc1ccc(CC(C#N)Sc2nnnn2CC(F)(F)F)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile?
The InChIKey is CQLLAIXHZJFKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5S/c1-9-2-4-10(5-3-9)6-11(7-17)22-12-18-19-20-21(12)8-13(14,15)16/h2-5,11H,6,8H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile?
3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile has a molecular weight of 327.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile is sourced from PubChem (CID 119038956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).