5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole

C19H15N5O2S2 — CID 133426956

IUPAC5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H15N5O2S2/c1-12-20-19(28-23-12)27-18-22-21-17(14-5-3-2-4-6-14)24(18)10-13-7-8-15-16(9-13)26-11-25-15/h2-9H,10-11H2,1H3
InChIKeyMMWGKZIZMCGPCK-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.03
Rot. Bonds5

About 5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole

5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole (PubChem CID 133426956) has the molecular formula C19H15N5O2S2 and a molecular weight of 409.50 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
PubChem CID133426956
Molecular FormulaC19H15N5O2S2
Molecular Weight409.50 g/mol
Exact Mass409.07
IUPAC Name5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H15N5O2S2/c1-12-20-19(28-23-12)27-18-22-21-17(14-5-3-2-4-6-14)24(18)10-13-7-8-15-16(9-13)26-11-25-15/h2-9H,10-11H2,1H3
InChIKeyMMWGKZIZMCGPCK-UHFFFAOYSA-N
XLogP4.03
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 27908764
4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole
CID 33270724
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
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514227
3-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35154350
4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7212037
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2400732
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-methylpropylcarbamoyl)acetamide
CID 2647907
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole (CID 133426956) is 5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is MMWGKZIZMCGPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S2/c1-12-20-19(28-23-12)27-18-22-21-17(14-5-3-2-4-6-14)24(18)10-13-7-8-15-16(9-13)26-11-25-15/h2-9H,10-11H2,1H3.
What are the key properties of 5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 409.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 133426956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).