3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile

C7H7F3N4 — CID 69384452

IUPAC3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCC(C)n1nnc(C(F)(F)F)c1C#N
InChIInChI=1S/C7H7F3N4/c1-4(2)14-5(3-11)6(12-13-14)7(8,9)10/h4H,1-2H3
InChIKeyJJTMNCMGTIKXTH-UHFFFAOYSA-N
MW204.16 g/mol
LogP1.75
Rot. Bonds1

About 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile

3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 69384452) has the molecular formula C7H7F3N4 and a molecular weight of 204.16 g/mol. Its IUPAC name is 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID69384452
Molecular FormulaC7H7F3N4
Molecular Weight204.16 g/mol
Exact Mass204.06
IUPAC Name3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCC(C)n1nnc(C(F)(F)F)c1C#N
InChIInChI=1S/C7H7F3N4/c1-4(2)14-5(3-11)6(12-13-14)7(8,9)10/h4H,1-2H3
InChIKeyJJTMNCMGTIKXTH-UHFFFAOYSA-N
XLogP1.75
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile (CID 69384452) is 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile is CC(C)n1nnc(C(F)(F)F)c1C#N.
What is the InChIKey of 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is JJTMNCMGTIKXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4/c1-4(2)14-5(3-11)6(12-13-14)7(8,9)10/h4H,1-2H3.
What are the key properties of 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile?
3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 204.16 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 69384452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).