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

C4H3ClF3N3 — CID 69381908

IUPAC4-chloro-1-methyl-5-(trifluoromethyl)triazole
SMILESCn1nnc(Cl)c1C(F)(F)F
InChIInChI=1S/C4H3ClF3N3/c1-11-2(4(6,7)8)3(5)9-10-11/h1H3
InChIKeyYJFOARRAFMOMAD-UHFFFAOYSA-N
MW185.54 g/mol
LogP1.49
Rot. Bonds

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

4-chloro-1-methyl-5-(trifluoromethyl)triazole (PubChem CID 69381908) has the molecular formula C4H3ClF3N3 and a molecular weight of 185.54 g/mol. Its IUPAC name is 4-chloro-1-methyl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name4-chloro-1-methyl-5-(trifluoromethyl)triazole
PubChem CID69381908
Molecular FormulaC4H3ClF3N3
Molecular Weight185.54 g/mol
Exact Mass185.00
IUPAC Name4-chloro-1-methyl-5-(trifluoromethyl)triazole
SMILESCn1nnc(Cl)c1C(F)(F)F
InChIInChI=1S/C4H3ClF3N3/c1-11-2(4(6,7)8)3(5)9-10-11/h1H3
InChIKeyYJFOARRAFMOMAD-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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Related Compounds

CID 69381745
CID 69381745
CID 69382340
CID 69382340
CID 69382819
CID 69382819
CID 69383166
CID 69383166
CID 69384634
CID 69384634
CID 69384889
CID 69384889
CID 69385774
CID 69385774
CID 69385856
CID 69385856
CID 69387486
CID 69387486
CID 69388656
CID 69388656
CID 87804715
CID 87804715
CID 87805278
CID 87805278

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-5-(trifluoromethyl)triazole?
The IUPAC name of 4-chloro-1-methyl-5-(trifluoromethyl)triazole (CID 69381908) is 4-chloro-1-methyl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 4-chloro-1-methyl-5-(trifluoromethyl)triazole?
The canonical SMILES for 4-chloro-1-methyl-5-(trifluoromethyl)triazole is Cn1nnc(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-1-methyl-5-(trifluoromethyl)triazole?
The InChIKey is YJFOARRAFMOMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF3N3/c1-11-2(4(6,7)8)3(5)9-10-11/h1H3.
What are the key properties of 4-chloro-1-methyl-5-(trifluoromethyl)triazole?
4-chloro-1-methyl-5-(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 4-chloro-1-methyl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69381908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).