4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

C19H24F3N3O — CID 167496193

IUPAC4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccccc2C(F)(F)F)n(CC2CCCCCC2)c1=O
InChIInChI=1S/C19H24F3N3O/c1-24-18(26)25(13-14-8-4-2-3-5-9-14)17(23-24)12-15-10-6-7-11-16(15)19(20,21)22/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3
InChIKeyWHAUEZLTVLQOAW-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.16
Rot. Bonds4

About 4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 167496193) has the molecular formula C19H24F3N3O and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID167496193
Molecular FormulaC19H24F3N3O
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccccc2C(F)(F)F)n(CC2CCCCCC2)c1=O
InChIInChI=1S/C19H24F3N3O/c1-24-18(26)25(13-14-8-4-2-3-5-9-14)17(23-24)12-15-10-6-7-11-16(15)19(20,21)22/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3
InChIKeyWHAUEZLTVLQOAW-UHFFFAOYSA-N
XLogP4.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
CID 167496082
4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
CID 167496131
4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one
CID 141232979
1-(cyclohexylmethyl)-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 166630330
3-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-ol
CID 117150294
3-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine
CID 117151601
5-cyclohexylsulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 24825254
2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 58012033
N-methyl-2-[2-[[2-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]ethanamine
CID 82558534
2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117155697
8-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 66779286
2-[2-[[2-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]acetic acid
CID 82560307

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 167496193) is 4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is Cn1nc(Cc2ccccc2C(F)(F)F)n(CC2CCCCCC2)c1=O.
What is the InChIKey of 4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is WHAUEZLTVLQOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O/c1-24-18(26)25(13-14-8-4-2-3-5-9-14)17(23-24)12-15-10-6-7-11-16(15)19(20,21)22/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3.
What are the key properties of 4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 367.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylmethyl)-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 167496193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).