4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole

C19H19N3O3S — CID 27908764

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
SMILESCOCCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O3S/c1-23-9-10-26-19-21-20-18(15-5-3-2-4-6-15)22(19)12-14-7-8-16-17(11-14)25-13-24-16/h2-8,11H,9-10,12-13H2,1H3
InChIKeyPAWQQNGFUWHNBI-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.46
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole

4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole (PubChem CID 27908764) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
PubChem CID27908764
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
SMILESCOCCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O3S/c1-23-9-10-26-19-21-20-18(15-5-3-2-4-6-15)22(19)12-14-7-8-16-17(11-14)25-13-24-16/h2-8,11H,9-10,12-13H2,1H3
InChIKeyPAWQQNGFUWHNBI-UHFFFAOYSA-N
XLogP3.46
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7212039
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]-1-phenylethanone
CID 2680813
3-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35154350
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2400732
4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7212037
4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole
CID 33270724
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-[[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]-N-(4-propan-2-ylphenyl)acetamide
CID 16503436
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 2078185
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514227

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole (CID 27908764) is 4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole is COCCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
The InChIKey is PAWQQNGFUWHNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-23-9-10-26-19-21-20-18(15-5-3-2-4-6-15)22(19)12-14-7-8-16-17(11-14)25-13-24-16/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole has a molecular weight of 369.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 27908764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).