5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole

C19H17F3N6O — CID 58243713

IUPAC5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole
SMILESCCn1c(-c2ccc3n[nH]nc3c2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C19H17F3N6O/c1-4-28-17(10-5-6-14-15(7-10)24-27-23-14)25-26-18(28)19(2,3)29-16-12(21)8-11(20)9-13(16)22/h5-9H,4H2,1-3H3,(H,23,24,27)
InChIKeyNSQHASZMFNLPDL-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.97
Rot. Bonds5

About 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole

5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole (PubChem CID 58243713) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole.

Molecular Properties

Compound Name5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole
PubChem CID58243713
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole
SMILESCCn1c(-c2ccc3n[nH]nc3c2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C19H17F3N6O/c1-4-28-17(10-5-6-14-15(7-10)24-27-23-14)25-26-18(28)19(2,3)29-16-12(21)8-11(20)9-13(16)22/h5-9H,4H2,1-3H3,(H,23,24,27)
InChIKeyNSQHASZMFNLPDL-UHFFFAOYSA-N
XLogP3.97
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole with MolForge

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Related Compounds

6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole
CID 58243752
4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247155
4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline
CID 70248999
4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile
CID 58243659
5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58243661
4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 58244238
3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243950
4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243631
5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;dihydrochloride
CID 67024478
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58244125
3-(4-chloro-2-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243839
3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247320

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole?
The IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole (CID 58243713) is 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole.
What is the SMILES notation for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole?
The canonical SMILES for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole is CCn1c(-c2ccc3n[nH]nc3c2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole?
The InChIKey is NSQHASZMFNLPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-4-28-17(10-5-6-14-15(7-10)24-27-23-14)25-26-18(28)19(2,3)29-16-12(21)8-11(20)9-13(16)22/h5-9H,4H2,1-3H3,(H,23,24,27).
What are the key properties of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole?
5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole has a molecular weight of 402.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole is sourced from PubChem (CID 58243713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).