4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole

C23H22N4O2S2 — CID 33270724

IUPAC4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C23H22N4O2S2/c1-2-6-21-24-18(13-30-21)14-31-23-26-25-22(17-7-4-3-5-8-17)27(23)12-16-9-10-19-20(11-16)29-15-28-19/h3-5,7-11,13H,2,6,12,14-15H2,1H3
InChIKeyYKWDEMVTXGANKA-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.42
Rot. Bonds8

About 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole

4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole (PubChem CID 33270724) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole
PubChem CID33270724
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C23H22N4O2S2/c1-2-6-21-24-18(13-30-21)14-31-23-26-25-22(17-7-4-3-5-8-17)27(23)12-16-9-10-19-20(11-16)29-15-28-19/h3-5,7-11,13H,2,6,12,14-15H2,1H3
InChIKeyYKWDEMVTXGANKA-UHFFFAOYSA-N
XLogP5.42
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 27908764
3-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35154350
5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133426956
2-propyl-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 134001001
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7212039
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2680813
3-[5-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17303936
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 41118994
4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 2564476
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 16503463
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2400732

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole (CID 33270724) is 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole is CCCc1nc(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole?
The InChIKey is YKWDEMVTXGANKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-2-6-21-24-18(13-30-21)14-31-23-26-25-22(17-7-4-3-5-8-17)27(23)12-16-9-10-19-20(11-16)29-15-28-19/h3-5,7-11,13H,2,6,12,14-15H2,1H3.
What are the key properties of 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole?
4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole has a molecular weight of 450.59 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole is sourced from PubChem (CID 33270724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).