3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole

C8H11ClF3N3 — CID 130863638

IUPAC3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole
SMILESCCc1nnc(Cl)n1C(C)(C)C(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-4-5-13-14-6(9)15(5)7(2,3)8(10,11)12/h4H2,1-3H3
InChIKeyWSXAHPFSYUVDKF-UHFFFAOYSA-N
MW241.64 g/mol
LogP2.79
Rot. Bonds2

About 3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole

3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole (PubChem CID 130863638) has the molecular formula C8H11ClF3N3 and a molecular weight of 241.64 g/mol. Its IUPAC name is 3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole
PubChem CID130863638
Molecular FormulaC8H11ClF3N3
Molecular Weight241.64 g/mol
Exact Mass241.06
IUPAC Name3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole
SMILESCCc1nnc(Cl)n1C(C)(C)C(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-4-5-13-14-6(9)15(5)7(2,3)8(10,11)12/h4H2,1-3H3
InChIKeyWSXAHPFSYUVDKF-UHFFFAOYSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59539763
4-Tert-butyl-3-chloro-5-methyl-1,2,4-triazole
CID 63383526
3-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89019247
3-Ethyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89019257
3,4-Dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89185710
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320
3,4-Diethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 91362534
4-Methyl-3-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 123605750
3-Tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole
CID 129175046
3-Tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole
CID 129180655

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole (CID 130863638) is 3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole is CCc1nnc(Cl)n1C(C)(C)C(F)(F)F.
What is the InChIKey of 3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole?
The InChIKey is WSXAHPFSYUVDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3/c1-4-5-13-14-6(9)15(5)7(2,3)8(10,11)12/h4H2,1-3H3.
What are the key properties of 3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole?
3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole has a molecular weight of 241.64 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 130863638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).