7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C22H18N4O4S — CID 66502361

IUPAC7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1cc(-c2ccc3c(c2)OCO3)n2nc(SCc3ccc4c(c3)OCCCO4)nc2n1
InChIInChI=1S/C22H18N4O4S/c1-8-27-17-4-2-14(10-19(17)28-9-1)12-31-22-24-21-23-7-6-16(26(21)25-22)15-3-5-18-20(11-15)30-13-29-18/h2-7,10-11H,1,8-9,12-13H2
InChIKeyDCGPRPRUEFKZGA-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.97
Rot. Bonds4

About 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66502361) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66502361
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1cc(-c2ccc3c(c2)OCO3)n2nc(SCc3ccc4c(c3)OCCCO4)nc2n1
InChIInChI=1S/C22H18N4O4S/c1-8-27-17-4-2-14(10-19(17)28-9-1)12-31-22-24-21-23-7-6-16(26(21)25-22)15-3-5-18-20(11-15)30-13-29-18/h2-7,10-11H,1,8-9,12-13H2
InChIKeyDCGPRPRUEFKZGA-UHFFFAOYSA-N
XLogP3.97
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502311
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66508412
ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491940
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66508181
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502473
11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502010
2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491542
11-[(2-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502042
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-11-(3-methoxypropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502066
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide
CID 66508598
7-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42873313
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
CID 115480146

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66502361) is 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is c1cc(-c2ccc3c(c2)OCO3)n2nc(SCc3ccc4c(c3)OCCCO4)nc2n1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DCGPRPRUEFKZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-8-27-17-4-2-14(10-19(17)28-9-1)12-31-22-24-21-23-7-6-16(26(21)25-22)15-3-5-18-20(11-15)30-13-29-18/h2-7,10-11H,1,8-9,12-13H2.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 434.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66502361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).