3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole

C23H19N3O3S — CID 1252502

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc4c(c3)OCO4)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O3S/c1-27-19-10-8-17(9-11-19)22-24-25-23(26(22)18-5-3-2-4-6-18)30-14-16-7-12-20-21(13-16)29-15-28-20/h2-13H,14-15H2,1H3
InChIKeyWMPONWKJAONPFU-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.96
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole (PubChem CID 1252502) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
PubChem CID1252502
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc4c(c3)OCO4)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O3S/c1-27-19-10-8-17(9-11-19)22-24-25-23(26(22)18-5-3-2-4-6-18)30-14-16-7-12-20-21(13-16)29-15-28-20/h2-13H,14-15H2,1H3
InChIKeyWMPONWKJAONPFU-UHFFFAOYSA-N
XLogP4.96
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4578950
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1278636
3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 16644053
methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3937254
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 3406576
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2038811
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495
4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4539172
4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 40651678
3-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24558171
1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 17415228

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole (CID 1252502) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole is COc1ccc(-c2nnc(SCc3ccc4c(c3)OCO4)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is WMPONWKJAONPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-27-19-10-8-17(9-11-19)22-24-25-23(26(22)18-5-3-2-4-6-18)30-14-16-7-12-20-21(13-16)29-15-28-20/h2-13H,14-15H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 417.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 1252502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).