1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone

C24H19F2N3O2S — CID 160741463

IUPAC1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone
SMILESCn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19F2N3O2S/c1-29-23(21(15-8-4-2-5-9-15)16-10-6-3-7-11-16)27-28-24(29)32-22-18(25)12-17(13-19(22)26)20(31)14-30/h2-13,21,30H,14H2,1H3
InChIKeyRVQJOHZBAVVFCH-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.60
Rot. Bonds7

About 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone

1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone (PubChem CID 160741463) has the molecular formula C24H19F2N3O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone
PubChem CID160741463
Molecular FormulaC24H19F2N3O2S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone
SMILESCn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19F2N3O2S/c1-29-23(21(15-8-4-2-5-9-15)16-10-6-3-7-11-16)27-28-24(29)32-22-18(25)12-17(13-19(22)26)20(31)14-30/h2-13,21,30H,14H2,1H3
InChIKeyRVQJOHZBAVVFCH-UHFFFAOYSA-N
XLogP4.60
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone with MolForge

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Related Compounds

2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198
1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone
CID 160587964
N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2944407
N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2224054
N-[(1S)-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7394647
2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795012
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4035440
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7556330
N-[(1R)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126135949
1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021853
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7550697

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone (CID 160741463) is 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone is Cn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone?
The InChIKey is RVQJOHZBAVVFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S/c1-29-23(21(15-8-4-2-5-9-15)16-10-6-3-7-11-16)27-28-24(29)32-22-18(25)12-17(13-19(22)26)20(31)14-30/h2-13,21,30H,14H2,1H3.
What are the key properties of 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone?
1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone has a molecular weight of 451.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone is sourced from PubChem (CID 160741463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).