1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one

C25H21N3O4S — CID 159436261

IUPAC1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one
SMILESO=C(CSc1ccccc1)Cc1ccc(-n2nc(CO)nc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H21N3O4S/c29-14-24-26-25(18-8-11-22-23(13-18)32-16-31-22)28(27-24)19-9-6-17(7-10-19)12-20(30)15-33-21-4-2-1-3-5-21/h1-11,13,29H,12,14-16H2
InChIKeyPNQNFIJXHYJJQL-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.06
Rot. Bonds8

About 1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one

1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one (PubChem CID 159436261) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one
PubChem CID159436261
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one
SMILESO=C(CSc1ccccc1)Cc1ccc(-n2nc(CO)nc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H21N3O4S/c29-14-24-26-25(18-8-11-22-23(13-18)32-16-31-22)28(27-24)19-9-6-17(7-10-19)12-20(30)15-33-21-4-2-1-3-5-21/h1-11,13,29H,12,14-16H2
InChIKeyPNQNFIJXHYJJQL-UHFFFAOYSA-N
XLogP4.06
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
CID 46234981
N-[2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16569827
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide
CID 1029219
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide
CID 42778476
5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 22226761
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole
CID 7420557
3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 11743963
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029397
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029342

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one?
The IUPAC name of 1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one (CID 159436261) is 1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one.
What is the SMILES notation for 1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one?
The canonical SMILES for 1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one is O=C(CSc1ccccc1)Cc1ccc(-n2nc(CO)nc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one?
The InChIKey is PNQNFIJXHYJJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-14-24-26-25(18-8-11-22-23(13-18)32-16-31-22)28(27-24)19-9-6-17(7-10-19)12-20(30)15-33-21-4-2-1-3-5-21/h1-11,13,29H,12,14-16H2.
What are the key properties of 1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one?
1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one has a molecular weight of 459.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one is sourced from PubChem (CID 159436261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).