2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide

C15H16F2N4OS — CID 47068577

IUPAC2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide
SMILESCC(Sc1nnc(C2CC2)n1CC(N)=O)c1ccc(F)cc1F
InChIInChI=1S/C15H16F2N4OS/c1-8(11-5-4-10(16)6-12(11)17)23-15-20-19-14(9-2-3-9)21(15)7-13(18)22/h4-6,8-9H,2-3,7H2,1H3,(H2,18,22)
InChIKeyRVLXDTWXKWEWGE-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.77
Rot. Bonds6

About 2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide

2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide (PubChem CID 47068577) has the molecular formula C15H16F2N4OS and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide
PubChem CID47068577
Molecular FormulaC15H16F2N4OS
Molecular Weight338.38 g/mol
Exact Mass338.10
IUPAC Name2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide
SMILESCC(Sc1nnc(C2CC2)n1CC(N)=O)c1ccc(F)cc1F
InChIInChI=1S/C15H16F2N4OS/c1-8(11-5-4-10(16)6-12(11)17)23-15-20-19-14(9-2-3-9)21(15)7-13(18)22/h4-6,8-9H,2-3,7H2,1H3,(H2,18,22)
InChIKeyRVLXDTWXKWEWGE-UHFFFAOYSA-N
XLogP2.77
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 60541222
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 46624738
3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 47068580
3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 134038574
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8959806
2-[3-cyclopropyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31028583
2-[3-cyclopropyl-5-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31028646
2-[3-cyclopropyl-5-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31029843
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 17479395
2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31029948
2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42936021
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8522942

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide (CID 47068577) is 2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide is CC(Sc1nnc(C2CC2)n1CC(N)=O)c1ccc(F)cc1F.
What is the InChIKey of 2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide?
The InChIKey is RVLXDTWXKWEWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4OS/c1-8(11-5-4-10(16)6-12(11)17)23-15-20-19-14(9-2-3-9)21(15)7-13(18)22/h4-6,8-9H,2-3,7H2,1H3,(H2,18,22).
What are the key properties of 2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide?
2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide has a molecular weight of 338.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 47068577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).