3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

C18H20F2N4O3S — CID 24649394

IUPAC3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(OC(F)F)c(C(=O)CSc2nnc(C3CC3)n2CCC(N)=O)c1
InChIInChI=1S/C18H20F2N4O3S/c1-10-2-5-14(27-17(19)20)12(8-10)13(25)9-28-18-23-22-16(11-3-4-11)24(18)7-6-15(21)26/h2,5,8,11,17H,3-4,6-7,9H2,1H3,(H2,21,26)
InChIKeyYOKSMGUOCFXULD-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.92
Rot. Bonds10

About 3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 24649394) has the molecular formula C18H20F2N4O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
PubChem CID24649394
Molecular FormulaC18H20F2N4O3S
Molecular Weight410.45 g/mol
Exact Mass410.12
IUPAC Name3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(OC(F)F)c(C(=O)CSc2nnc(C3CC3)n2CCC(N)=O)c1
InChIInChI=1S/C18H20F2N4O3S/c1-10-2-5-14(27-17(19)20)12(8-10)13(25)9-28-18-23-22-16(11-3-4-11)24(18)7-6-15(21)26/h2,5,8,11,17H,3-4,6-7,9H2,1H3,(H2,21,26)
InChIKeyYOKSMGUOCFXULD-UHFFFAOYSA-N
XLogP2.92
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 24649406
1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 4813013
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone
CID 16507024
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 8724282
3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 134038574
3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 31040173
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 46613724
3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 24649397
2-[2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589885
3-[3-cyclopropyl-5-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24621263
3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528193
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 7989086

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (CID 24649394) is 3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is Cc1ccc(OC(F)F)c(C(=O)CSc2nnc(C3CC3)n2CCC(N)=O)c1.
What is the InChIKey of 3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is YOKSMGUOCFXULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3S/c1-10-2-5-14(27-17(19)20)12(8-10)13(25)9-28-18-23-22-16(11-3-4-11)24(18)7-6-15(21)26/h2,5,8,11,17H,3-4,6-7,9H2,1H3,(H2,21,26).
What are the key properties of 3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 410.45 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 24649394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).