1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile

C7H7F3N4 — CID 69383809

IUPAC1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C7H7F3N4/c1-2-3-14-6(7(8,9)10)5(4-11)12-13-14/h2-3H2,1H3
InChIKeyCWFXVMDQLQWWOP-UHFFFAOYSA-N
MW204.16 g/mol
LogP1.58
Rot. Bonds2

About 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile

1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 69383809) has the molecular formula C7H7F3N4 and a molecular weight of 204.16 g/mol. Its IUPAC name is 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID69383809
Molecular FormulaC7H7F3N4
Molecular Weight204.16 g/mol
Exact Mass204.06
IUPAC Name1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C7H7F3N4/c1-2-3-14-6(7(8,9)10)5(4-11)12-13-14/h2-3H2,1H3
InChIKeyCWFXVMDQLQWWOP-UHFFFAOYSA-N
XLogP1.58
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile (CID 69383809) is 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile is CCCn1nnc(C#N)c1C(F)(F)F.
What is the InChIKey of 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is CWFXVMDQLQWWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4/c1-2-3-14-6(7(8,9)10)5(4-11)12-13-14/h2-3H2,1H3.
What are the key properties of 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile?
1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 204.16 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 69383809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).