5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole

C7H10F3N3 — CID 123626692

IUPAC5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCC(C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H10F3N3/c1-3-4(2)5-11-6(13-12-5)7(8,9)10/h4H,3H2,1-2H3,(H,11,12,13)
InChIKeyRNLBWZURYOCLEK-UHFFFAOYSA-N
MW193.17 g/mol
LogP2.34
Rot. Bonds2

About 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole

5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 123626692) has the molecular formula C7H10F3N3 and a molecular weight of 193.17 g/mol. Its IUPAC name is 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID123626692
Molecular FormulaC7H10F3N3
Molecular Weight193.17 g/mol
Exact Mass193.08
IUPAC Name5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCC(C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H10F3N3/c1-3-4(2)5-11-6(13-12-5)7(8,9)10/h4H,3H2,1-2H3,(H,11,12,13)
InChIKeyRNLBWZURYOCLEK-UHFFFAOYSA-N
XLogP2.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-diethyl-1H-1,2,4-triazole
CID 15520387
5-(propan-2-yl)-4H-1,2,4-triazol-3-amine
CID 2756463
3-chloro-5-isopropyl-1H-1,2,4-triazole
CID 45492456
5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 2783212
5-Isobutyl-4H-1,2,4-triazol-3-amine
CID 4366578
3-Bromo-5-(propan-2-yl)-1H-1,2,4-triazole
CID 45493723
5-(difluoromethyl)-3-methyl-1H-1,2,4-triazole
CID 43166739
3-Bromo-5-isobutyl-1H-1,2,4-triazole
CID 45495597
5-(difluoromethyl)-3-ethyl-1H-1,2,4-triazole
CID 61278542
3-chloro-5-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole
CID 64266723
3-Ethyl-5-trifluoromethyl-1,2,4-triazole
CID 20592699
3-methyl-5-propyl-1H-1,2,4-triazole
CID 19014014

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 123626692) is 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole is CCC(C)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is RNLBWZURYOCLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3/c1-3-4(2)5-11-6(13-12-5)7(8,9)10/h4H,3H2,1-2H3,(H,11,12,13).
What are the key properties of 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 193.17 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 123626692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).