2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone

C18H15F2N3OS2 — CID 7649465

IUPAC2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2N3OS2/c19-14-6-3-11(8-15(14)20)16(24)10-26-18-22-21-17(23(18)12-4-5-12)9-13-2-1-7-25-13/h1-3,6-8,12H,4-5,9-10H2
InChIKeyJDOJPVCPCVNCCJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.52
Rot. Bonds7

About 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone (PubChem CID 7649465) has the molecular formula C18H15F2N3OS2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
PubChem CID7649465
Molecular FormulaC18H15F2N3OS2
Molecular Weight391.47 g/mol
Exact Mass391.06
IUPAC Name2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2N3OS2/c19-14-6-3-11(8-15(14)20)16(24)10-26-18-22-21-17(23(18)12-4-5-12)9-13-2-1-7-25-13/h1-3,6-8,12H,4-5,9-10H2
InChIKeyJDOJPVCPCVNCCJ-UHFFFAOYSA-N
XLogP4.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone with MolForge

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Related Compounds

2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 9266852
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 16303662
1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
2-[[4-(2-Phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2998691
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 9028689
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 7664946
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 9025322
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7664483
1-(3-bromophenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 666132
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 1071179
2-(4-Allyl-5-thiophen-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-naphthalen-2-yl-ethanone
CID 1854086

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone (CID 7649465) is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone is O=C(CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The InChIKey is JDOJPVCPCVNCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3OS2/c19-14-6-3-11(8-15(14)20)16(24)10-26-18-22-21-17(23(18)12-4-5-12)9-13-2-1-7-25-13/h1-3,6-8,12H,4-5,9-10H2.
What are the key properties of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone has a molecular weight of 391.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 7649465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).