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

C5H3F3N4 — CID 69386294

IUPAC1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCn1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C5H3F3N4/c1-12-4(5(6,7)8)3(2-9)10-11-12/h1H3
InChIKeyCKBFWUNNLNJAIO-UHFFFAOYSA-N
MW176.10 g/mol
LogP0.71
Rot. Bonds

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

1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 69386294) has the molecular formula C5H3F3N4 and a molecular weight of 176.10 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID69386294
Molecular FormulaC5H3F3N4
Molecular Weight176.10 g/mol
Exact Mass176.03
IUPAC Name1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCn1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C5H3F3N4/c1-12-4(5(6,7)8)3(2-9)10-11-12/h1H3
InChIKeyCKBFWUNNLNJAIO-UHFFFAOYSA-N
XLogP0.71
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.10
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-4,5-bis(trifluoromethyl)triazole
CID 14489365
1,4-Dimethyl-5-(trifluoromethyl)triazole
CID 20719662
3-Ethyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69381821
1-Butyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69381863
3-Butyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69382499
1,5-Dimethyl-4-(trifluoromethyl)triazole
CID 69382668
5-Fluoro-1-methyl-4-(trifluoromethyl)triazole
CID 69382770
1-Propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69382878
5-Fluoro-1-propan-2-yltriazole-4-carbonitrile
CID 69383313
1-Propyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69383809
5-Fluoro-1-methyltriazole-4-carbonitrile
CID 69383830
3-Propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69384452

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile (CID 69386294) is 1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile is Cn1nnc(C#N)c1C(F)(F)F.
What is the InChIKey of 1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is CKBFWUNNLNJAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N4/c1-12-4(5(6,7)8)3(2-9)10-11-12/h1H3.
What are the key properties of 1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile?
1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 176.10 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 69386294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).