4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine

C19H17BrN4O2S — CID 24671014

IUPAC4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
SMILESBrc1cc2c(cc1CSc1nnc(-c3ccncc3)n1C1CC1)OCCO2
InChIInChI=1S/C19H17BrN4O2S/c20-15-10-17-16(25-7-8-26-17)9-13(15)11-27-19-23-22-18(24(19)14-1-2-14)12-3-5-21-6-4-12/h3-6,9-10,14H,1-2,7-8,11H2
InChIKeyKUBXXUIHTIQBCD-UHFFFAOYSA-N
MW445.34 g/mol
LogP4.50
Rot. Bonds5

About 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine

4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 24671014) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
PubChem CID24671014
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
SMILESBrc1cc2c(cc1CSc1nnc(-c3ccncc3)n1C1CC1)OCCO2
InChIInChI=1S/C19H17BrN4O2S/c20-15-10-17-16(25-7-8-26-17)9-13(15)11-27-19-23-22-18(24(19)14-1-2-14)12-3-5-21-6-4-12/h3-6,9-10,14H,1-2,7-8,11H2
InChIKeyKUBXXUIHTIQBCD-UHFFFAOYSA-N
XLogP4.50
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24670996
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
CID 30764684
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole
CID 42983856
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31838810
4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine
CID 134065537
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 154756175
5-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30764698
2-(3-chlorophenyl)-5-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 67070864
4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31840468
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole
CID 67070578
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
CID 30794126
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 8722460

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine (CID 24671014) is 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine is Brc1cc2c(cc1CSc1nnc(-c3ccncc3)n1C1CC1)OCCO2.
What is the InChIKey of 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is KUBXXUIHTIQBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c20-15-10-17-16(25-7-8-26-17)9-13(15)11-27-19-23-22-18(24(19)14-1-2-14)12-3-5-21-6-4-12/h3-6,9-10,14H,1-2,7-8,11H2.
What are the key properties of 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 445.34 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 24671014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).