3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile

C8H9F3N4 — CID 69382499

IUPAC3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCCCCn1nnc(C(F)(F)F)c1C#N
InChIInChI=1S/C8H9F3N4/c1-2-3-4-15-6(5-12)7(13-14-15)8(9,10)11/h2-4H2,1H3
InChIKeyLOVITRSAHJCXIE-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.97
Rot. Bonds3

About 3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile

3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 69382499) has the molecular formula C8H9F3N4 and a molecular weight of 218.18 g/mol. Its IUPAC name is 3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID69382499
Molecular FormulaC8H9F3N4
Molecular Weight218.18 g/mol
Exact Mass218.08
IUPAC Name3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCCCCn1nnc(C(F)(F)F)c1C#N
InChIInChI=1S/C8H9F3N4/c1-2-3-4-15-6(5-12)7(13-14-15)8(9,10)11/h2-4H2,1H3
InChIKeyLOVITRSAHJCXIE-UHFFFAOYSA-N
XLogP1.97
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carbonitrile
CID 69386294
3-Ethyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69381821
1-Butyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69381863
5-Fluoro-3-propyltriazole-4-carbonitrile
CID 69381968
1-Hexyl-5-methyl-4-(trifluoromethyl)triazole
CID 69382456
5-Methyl-1-propan-2-yl-4-(trifluoromethyl)triazole
CID 69382496
4-Methyl-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382511
1-Propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69382878
5-Fluoro-3-hexyltriazole-4-carbonitrile
CID 69383160
5-Fluoro-1-propan-2-yltriazole-4-carbonitrile
CID 69383313
4-Methyl-1-propyl-5-(trifluoromethyl)triazole
CID 69383402
1-Propyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69383809

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile (CID 69382499) is 3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile is CCCCn1nnc(C(F)(F)F)c1C#N.
What is the InChIKey of 3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is LOVITRSAHJCXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4/c1-2-3-4-15-6(5-12)7(13-14-15)8(9,10)11/h2-4H2,1H3.
What are the key properties of 3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile?
3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 218.18 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 69382499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).