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

C19H21ClF3N3O2 — CID 160628984

IUPAC3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane
SMILESC.C.COc1ccc(Cl)cc1-c1n[nH]c(=O)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3O2.2CH4/c1-26-14-7-6-12(18)8-13(14)15-22-23-16(25)24(15)9-10-2-4-11(5-3-10)17(19,20)21;;/h2-8H,9H2,1H3,(H,23,25);2*1H4
InChIKeyRHRHGOCSCUXIHE-UHFFFAOYSA-N
MW415.84 g/mol
LogP5.24
Rot. Bonds4

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

3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane (PubChem CID 160628984) has the molecular formula C19H21ClF3N3O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane
PubChem CID160628984
Molecular FormulaC19H21ClF3N3O2
Molecular Weight415.84 g/mol
Exact Mass415.13
IUPAC Name3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane
SMILESC.C.COc1ccc(Cl)cc1-c1n[nH]c(=O)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3O2.2CH4/c1-26-14-7-6-12(18)8-13(14)15-22-23-16(25)24(15)9-10-2-4-11(5-3-10)17(19,20)21;;/h2-8H,9H2,1H3,(H,23,25);2*1H4
InChIKeyRHRHGOCSCUXIHE-UHFFFAOYSA-N
XLogP5.24
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane with MolForge

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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
4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 50980637
3-(5-chloro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 106514741
3-(5-chloro-2-methoxyphenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one
CID 82446407
5-chloro-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 4982528
N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 65022462
4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106514710
2-(5-chloro-2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 15907736
5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
CID 127029931
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 43235500
methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate
CID 130278501
4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2375063

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane (CID 160628984) is 3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane is C.C.COc1ccc(Cl)cc1-c1n[nH]c(=O)n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane?
The InChIKey is RHRHGOCSCUXIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2.2CH4/c1-26-14-7-6-12(18)8-13(14)15-22-23-16(25)24(15)9-10-2-4-11(5-3-10)17(19,20)21;;/h2-8H,9H2,1H3,(H,23,25);2*1H4.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane?
3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane has a molecular weight of 415.84 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane is sourced from PubChem (CID 160628984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).