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

C7H7F3N4 — CID 69382878

IUPAC1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCC(C)n1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C7H7F3N4/c1-4(2)14-6(7(8,9)10)5(3-11)12-13-14/h4H,1-2H3
InChIKeySLZQHOWWKYAKSN-UHFFFAOYSA-N
MW204.16 g/mol
LogP1.75
Rot. Bonds1

About 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile

1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 69382878) has the molecular formula C7H7F3N4 and a molecular weight of 204.16 g/mol. Its IUPAC name is 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID69382878
Molecular FormulaC7H7F3N4
Molecular Weight204.16 g/mol
Exact Mass204.06
IUPAC Name1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCC(C)n1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C7H7F3N4/c1-4(2)14-6(7(8,9)10)5(3-11)12-13-14/h4H,1-2H3
InChIKeySLZQHOWWKYAKSN-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 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile (CID 69382878) is 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile is CC(C)n1nnc(C#N)c1C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is SLZQHOWWKYAKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4/c1-4(2)14-6(7(8,9)10)5(3-11)12-13-14/h4H,1-2H3.
What are the key properties of 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile?
1-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 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 69382878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).