1,4-dimethyl-5-(trifluoromethyl)triazole

C5H6F3N3 — CID 20719662

IUPAC1,4-dimethyl-5-(trifluoromethyl)triazole
SMILESCc1nnn(C)c1C(F)(F)F
InChIInChI=1S/C5H6F3N3/c1-3-4(5(6,7)8)11(2)10-9-3/h1-2H3
InChIKeyQBENJZLUKSCBOJ-UHFFFAOYSA-N
MW165.12 g/mol
LogP1.14
Rot. Bonds

About 1,4-dimethyl-5-(trifluoromethyl)triazole

1,4-dimethyl-5-(trifluoromethyl)triazole (PubChem CID 20719662) has the molecular formula C5H6F3N3 and a molecular weight of 165.12 g/mol. Its IUPAC name is 1,4-dimethyl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1,4-dimethyl-5-(trifluoromethyl)triazole
PubChem CID20719662
Molecular FormulaC5H6F3N3
Molecular Weight165.12 g/mol
Exact Mass165.05
IUPAC Name1,4-dimethyl-5-(trifluoromethyl)triazole
SMILESCc1nnn(C)c1C(F)(F)F
InChIInChI=1S/C5H6F3N3/c1-3-4(5(6,7)8)11(2)10-9-3/h1-2H3
InChIKeyQBENJZLUKSCBOJ-UHFFFAOYSA-N
XLogP1.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carbonitrile
CID 69386294
4-(chloromethyl)-5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole
CID 132353818
4-(Chloromethyl)-1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole
CID 137949429
4,5-Diethynyl-1-methyltriazole
CID 10749212
1,4,5-Trimethyltriazole
CID 12247338
4,5-Dimethyl-1-propan-2-yltriazole
CID 13718122
5-iodo-1,4-diMethyl-1H-1,2,3-triazole
CID 67465643
1-Methyl-4,5-bis(trifluoromethyl)triazole
CID 14489365
1-Ethyl-5-fluoro-4-(trifluoromethyl)triazole
CID 69381685
3-Ethyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69381821
1-Hexyl-5-methyl-4-(trifluoromethyl)triazole
CID 69382456
5-Methyl-1-propan-2-yl-4-(trifluoromethyl)triazole
CID 69382496

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(trifluoromethyl)triazole?
The IUPAC name of 1,4-dimethyl-5-(trifluoromethyl)triazole (CID 20719662) is 1,4-dimethyl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1,4-dimethyl-5-(trifluoromethyl)triazole?
The canonical SMILES for 1,4-dimethyl-5-(trifluoromethyl)triazole is Cc1nnn(C)c1C(F)(F)F.
What is the InChIKey of 1,4-dimethyl-5-(trifluoromethyl)triazole?
The InChIKey is QBENJZLUKSCBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3/c1-3-4(5(6,7)8)11(2)10-9-3/h1-2H3.
What are the key properties of 1,4-dimethyl-5-(trifluoromethyl)triazole?
1,4-dimethyl-5-(trifluoromethyl)triazole has a molecular weight of 165.12 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 20719662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).