6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol

C19H15ClF3N3O2 — CID 162597393

IUPAC6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol
SMILESCC1c2ncnn2CC1(O)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H15ClF3N3O2/c1-11-17-24-10-25-26(17)9-18(11,27)15-7-6-14(8-16(15)19(21,22)23)28-13-4-2-12(20)3-5-13/h2-8,10-11,27H,9H2,1H3
InChIKeyIQZKFWHDYKWWQJ-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.75
Rot. Bonds3

About 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol

6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol (PubChem CID 162597393) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol
PubChem CID162597393
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol
SMILESCC1c2ncnn2CC1(O)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H15ClF3N3O2/c1-11-17-24-10-25-26(17)9-18(11,27)15-7-6-14(8-16(15)19(21,22)23)28-13-4-2-12(20)3-5-13/h2-8,10-11,27H,9H2,1H3
InChIKeyIQZKFWHDYKWWQJ-UHFFFAOYSA-N
XLogP4.75
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol with MolForge

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Related Compounds

methyl 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 142588723
(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90239553
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane
CID 175896916
ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
CID 167437593
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol
CID 126640499
1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
CID 137408347
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol
CID 123471786
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)hept-6-en-2-ol
CID 90240676
4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine
CID 157081646

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol (CID 162597393) is 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol is CC1c2ncnn2CC1(O)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol?
The InChIKey is IQZKFWHDYKWWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-11-17-24-10-25-26(17)9-18(11,27)15-7-6-14(8-16(15)19(21,22)23)28-13-4-2-12(20)3-5-13/h2-8,10-11,27H,9H2,1H3.
What are the key properties of 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol?
6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol has a molecular weight of 409.80 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 162597393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).