N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide

C25H29FN4O3S — CID 42430885

IUPACN-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H29FN4O3S/c1-32-21-12-18(13-22(14-21)33-2)24(31)27-15-23-28-29-25(34-16-17-6-4-3-5-7-17)30(23)20-10-8-19(26)9-11-20/h8-14,17H,3-7,15-16H2,1-2H3,(H,27,31)
InChIKeyJKCDEUGUCSRSIC-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.03
Rot. Bonds9

About N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide

N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 42430885) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
PubChem CID42430885
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC NameN-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H29FN4O3S/c1-32-21-12-18(13-22(14-21)33-2)24(31)27-15-23-28-29-25(34-16-17-6-4-3-5-7-17)30(23)20-10-8-19(26)9-11-20/h8-14,17H,3-7,15-16H2,1-2H3,(H,27,31)
InChIKeyJKCDEUGUCSRSIC-UHFFFAOYSA-N
XLogP5.03
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 26357403
N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42172160
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44914178
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44911346
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45176196
N-[[4-cyclohexyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4291857
N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide
CID 42439896
N-[[4-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914367
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4163581

Frequently Asked Questions

What is the IUPAC name of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (CID 42430885) is N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The InChIKey is JKCDEUGUCSRSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-32-21-12-18(13-22(14-21)33-2)24(31)27-15-23-28-29-25(34-16-17-6-4-3-5-7-17)30(23)20-10-8-19(26)9-11-20/h8-14,17H,3-7,15-16H2,1-2H3,(H,27,31).
What are the key properties of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 484.60 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 42430885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).