3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole

C9H11ClF3N3 — CID 106215626

IUPAC3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C9H11ClF3N3/c1-5(2)6-14-15-7(10)16(6)8(3-4-8)9(11,12)13/h5H,3-4H2,1-2H3
InChIKeyBKZTVHLMMIJNJA-UHFFFAOYSA-N
MW253.65 g/mol
LogP3.11
Rot. Bonds2

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

3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole (PubChem CID 106215626) has the molecular formula C9H11ClF3N3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
PubChem CID106215626
Molecular FormulaC9H11ClF3N3
Molecular Weight253.65 g/mol
Exact Mass253.06
IUPAC Name3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C9H11ClF3N3/c1-5(2)6-14-15-7(10)16(6)8(3-4-8)9(11,12)13/h5H,3-4H2,1-2H3
InChIKeyBKZTVHLMMIJNJA-UHFFFAOYSA-N
XLogP3.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 53.11
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-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539572
4-Tert-butyl-3-chloro-5-methyl-1,2,4-triazole
CID 63383526
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Cyclopropyl-5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 117905819
4-Methyl-3-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 123605750
4-Tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
CID 146378679
4-(Difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
CID 147268249
3-(Difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole
CID 156525624
4-Methyl-3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 158464728
3-Methyl-5-propan-2-yl-4-(trifluoromethyl)-1,2,4-triazole
CID 169246683
3-(Difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 176773653

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole (CID 106215626) is 3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole is CC(C)c1nnc(Cl)n1C1(C(F)(F)F)CC1.
What is the InChIKey of 3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole?
The InChIKey is BKZTVHLMMIJNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3/c1-5(2)6-14-15-7(10)16(6)8(3-4-8)9(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole?
3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole has a molecular weight of 253.65 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole is sourced from PubChem (CID 106215626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).