3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide

C20H18ClF3N4O2 — CID 123744641

IUPAC3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
SMILESCn1c(-c2ccc(C(N)=O)cc2CCl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H18ClF3N4O2/c1-20(2,30-16-14(23)7-12(22)8-15(16)24)19-27-26-18(28(19)3)13-5-4-10(17(25)29)6-11(13)9-21/h4-8H,9H2,1-3H3,(H2,25,29)
InChIKeyYDQBGKMIZCEFIY-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.05
Rot. Bonds6

About 3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide

3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 123744641) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
PubChem CID123744641
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
SMILESCn1c(-c2ccc(C(N)=O)cc2CCl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H18ClF3N4O2/c1-20(2,30-16-14(23)7-12(22)8-15(16)24)19-27-26-18(28(19)3)13-5-4-10(17(25)29)6-11(13)9-21/h4-8H,9H2,1-3H3,(H2,25,29)
InChIKeyYDQBGKMIZCEFIY-UHFFFAOYSA-N
XLogP4.05
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 58244238
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid
CID 58244023
3-(4-chloro-2-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243839
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide
CID 70244515
3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243950
2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride
CID 87241306
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
3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole
CID 58243544
4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247155
3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole;3-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 160661211
2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
CID 58243982
5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole
CID 58243713

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide (CID 123744641) is 3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide is Cn1c(-c2ccc(C(N)=O)cc2CCl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is YDQBGKMIZCEFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-20(2,30-16-14(23)7-12(22)8-15(16)24)19-27-26-18(28(19)3)13-5-4-10(17(25)29)6-11(13)9-21/h4-8H,9H2,1-3H3,(H2,25,29).
What are the key properties of 3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 438.84 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 123744641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).