2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one

C17H14ClF3N4O2 — CID 135513280

IUPAC2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
SMILESCOc1cc(N)c(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C17H14ClF3N4O2/c1-27-14-7-13(22)12(18)6-10(14)8-25-16(26)23-15(24-25)9-2-4-11(5-3-9)17(19,20)21/h2-7H,8,22H2,1H3,(H,23,24,26)
InChIKeyAWZSGTJREBHJAO-UHFFFAOYSA-N
MW398.77 g/mol
LogP3.55
Rot. Bonds4

About 2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one

2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one (PubChem CID 135513280) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is 2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
PubChem CID135513280
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC Name2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
SMILESCOc1cc(N)c(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C17H14ClF3N4O2/c1-27-14-7-13(22)12(18)6-10(14)8-25-16(26)23-15(24-25)9-2-4-11(5-3-9)17(19,20)21/h2-7H,8,22H2,1H3,(H,23,24,26)
InChIKeyAWZSGTJREBHJAO-UHFFFAOYSA-N
XLogP3.55
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 10894281
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
2-chloro-5-methyl-4-[4-(trifluoromethyl)phenoxy]aniline
CID 115555282
1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione
CID 66423554
8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135513721
2-chloro-5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569503
8-methoxy-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 11185905
3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
CID 70021937
1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 68745288
3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane
CID 160628984
7-[(2-methoxy-4-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864798
2-[4-(trifluoromethyl)phenyl]-7-[(3,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864958

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one (CID 135513280) is 2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one is COc1cc(N)c(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
The InChIKey is AWZSGTJREBHJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c1-27-14-7-13(22)12(18)6-10(14)8-25-16(26)23-15(24-25)9-2-4-11(5-3-9)17(19,20)21/h2-7H,8,22H2,1H3,(H,23,24,26).
What are the key properties of 2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one has a molecular weight of 398.77 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-chloro-2-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135513280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).