3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole

C10H13ClF3N3 — CID 106215628

IUPAC3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C10H13ClF3N3/c1-8(2,3)6-15-16-7(11)17(6)9(4-5-9)10(12,13)14/h4-5H2,1-3H3
InChIKeyPJHAOYRIYNFOHJ-UHFFFAOYSA-N
MW267.68 g/mol
LogP3.28
Rot. Bonds1

About 3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole

3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole (PubChem CID 106215628) has the molecular formula C10H13ClF3N3 and a molecular weight of 267.68 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
PubChem CID106215628
Molecular FormulaC10H13ClF3N3
Molecular Weight267.68 g/mol
Exact Mass267.08
IUPAC Name3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C10H13ClF3N3/c1-8(2,3)6-15-16-7(11)17(6)9(4-5-9)10(12,13)14/h4-5H2,1-3H3
InChIKeyPJHAOYRIYNFOHJ-UHFFFAOYSA-N
XLogP3.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-5-chloro-4-cyclopropyl-4H-1,2,4-triazole
CID 63384840
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
3-Tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole
CID 129175046
3-Methyl-5-propan-2-yl-4-(trifluoromethyl)-1,2,4-triazole
CID 169246683
3-Tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 63384934
3-Tert-butyl-5-chloro-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385164
4-Tert-butyl-3-(chloromethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
CID 103311304
3-Tert-butyl-5-chloro-4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazole
CID 105927932
3-Chloro-5-cyclopropyl-4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazole
CID 105927934
3-Chloro-5-ethyl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215622
3-Chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215626

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole (CID 106215628) is 3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1C1(C(F)(F)F)CC1.
What is the InChIKey of 3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole?
The InChIKey is PJHAOYRIYNFOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3/c1-8(2,3)6-15-16-7(11)17(6)9(4-5-9)10(12,13)14/h4-5H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole?
3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole has a molecular weight of 267.68 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole is sourced from PubChem (CID 106215628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).