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

C8H9F3N4 — CID 69381863

IUPAC1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCCCCn1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C8H9F3N4/c1-2-3-4-15-7(8(9,10)11)6(5-12)13-14-15/h2-4H2,1H3
InChIKeySHJQNQDBYTVFIZ-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.97
Rot. Bonds3

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

1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 69381863) has the molecular formula C8H9F3N4 and a molecular weight of 218.18 g/mol. Its IUPAC name is 1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID69381863
Molecular FormulaC8H9F3N4
Molecular Weight218.18 g/mol
Exact Mass218.08
IUPAC Name1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCCCCn1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C8H9F3N4/c1-2-3-4-15-7(8(9,10)11)6(5-12)13-14-15/h2-4H2,1H3
InChIKeySHJQNQDBYTVFIZ-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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile (CID 69381863) is 1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile is CCCCn1nnc(C#N)c1C(F)(F)F.
What is the InChIKey of 1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is SHJQNQDBYTVFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4/c1-2-3-4-15-7(8(9,10)11)6(5-12)13-14-15/h2-4H2,1H3.
What are the key properties of 1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile?
1-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 1-butyl-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 69381863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).