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

C4H3ClF3N3 — CID 69382340

IUPAC5-chloro-1-methyl-4-(trifluoromethyl)triazole
SMILESCn1nnc(C(F)(F)F)c1Cl
InChIInChI=1S/C4H3ClF3N3/c1-11-3(5)2(9-10-11)4(6,7)8/h1H3
InChIKeyYEJAVSAGMVOYKJ-UHFFFAOYSA-N
MW185.54 g/mol
LogP1.49
Rot. Bonds

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

5-chloro-1-methyl-4-(trifluoromethyl)triazole (PubChem CID 69382340) has the molecular formula C4H3ClF3N3 and a molecular weight of 185.54 g/mol. Its IUPAC name is 5-chloro-1-methyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name5-chloro-1-methyl-4-(trifluoromethyl)triazole
PubChem CID69382340
Molecular FormulaC4H3ClF3N3
Molecular Weight185.54 g/mol
Exact Mass185.00
IUPAC Name5-chloro-1-methyl-4-(trifluoromethyl)triazole
SMILESCn1nnc(C(F)(F)F)c1Cl
InChIInChI=1S/C4H3ClF3N3/c1-11-3(5)2(9-10-11)4(6,7)8/h1H3
InChIKeyYEJAVSAGMVOYKJ-UHFFFAOYSA-N
XLogP1.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.54
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-4-(trifluoromethyl)triazole?
The IUPAC name of 5-chloro-1-methyl-4-(trifluoromethyl)triazole (CID 69382340) is 5-chloro-1-methyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 5-chloro-1-methyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 5-chloro-1-methyl-4-(trifluoromethyl)triazole is Cn1nnc(C(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-4-(trifluoromethyl)triazole?
The InChIKey is YEJAVSAGMVOYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF3N3/c1-11-3(5)2(9-10-11)4(6,7)8/h1H3.
What are the key properties of 5-chloro-1-methyl-4-(trifluoromethyl)triazole?
5-chloro-1-methyl-4-(trifluoromethyl)triazole has a molecular weight of 185.54 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69382340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).