1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile

C14H13F3N4 — CID 82208762

IUPAC1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile
SMILESCC(C)Cn1nnc(C#N)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4/c1-9(2)8-21-13(12(7-18)19-20-21)10-3-5-11(6-4-10)14(15,16)17/h3-6,9H,8H2,1-2H3
InChIKeySIQVABGGWBJGCF-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.49
Rot. Bonds3

About 1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile

1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile (PubChem CID 82208762) has the molecular formula C14H13F3N4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile
PubChem CID82208762
Molecular FormulaC14H13F3N4
Molecular Weight294.28 g/mol
Exact Mass294.11
IUPAC Name1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile
SMILESCC(C)Cn1nnc(C#N)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4/c1-9(2)8-21-13(12(7-18)19-20-21)10-3-5-11(6-4-10)14(15,16)17/h3-6,9H,8H2,1-2H3
InChIKeySIQVABGGWBJGCF-UHFFFAOYSA-N
XLogP3.49
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208681
5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208597
1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82208738
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile
CID 82210762
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211795
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile (CID 82208762) is 1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile is CC(C)Cn1nnc(C#N)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile?
The InChIKey is SIQVABGGWBJGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4/c1-9(2)8-21-13(12(7-18)19-20-21)10-3-5-11(6-4-10)14(15,16)17/h3-6,9H,8H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile?
1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile has a molecular weight of 294.28 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile is sourced from PubChem (CID 82208762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).