2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine

C19H15N5O2S — CID 66508412

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(-c2ccnc3nc(SCc4ccc5c(c4)OCCO5)nn23)nc1
InChIInChI=1S/C19H15N5O2S/c1-2-7-20-14(3-1)15-6-8-21-18-22-19(23-24(15)18)27-12-13-4-5-16-17(11-13)26-10-9-25-16/h1-8,11H,9-10,12H2
InChIKeyZCBNNYKZMXBLDP-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.25
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66508412) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66508412
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(-c2ccnc3nc(SCc4ccc5c(c4)OCCO5)nn23)nc1
InChIInChI=1S/C19H15N5O2S/c1-2-7-20-14(3-1)15-6-8-21-18-22-19(23-24(15)18)27-12-13-4-5-16-17(11-13)26-10-9-25-16/h1-8,11H,9-10,12H2
InChIKeyZCBNNYKZMXBLDP-UHFFFAOYSA-N
XLogP3.25
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491543
2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491542
2-(furan-2-yl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 56923224
7-pyridin-2-yl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 56763000
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
ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491940
2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491550
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66508181
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66508412) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine is c1ccc(-c2ccnc3nc(SCc4ccc5c(c4)OCCO5)nn23)nc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZCBNNYKZMXBLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S/c1-2-7-20-14(3-1)15-6-8-21-18-22-19(23-24(15)18)27-12-13-4-5-16-17(11-13)26-10-9-25-16/h1-8,11H,9-10,12H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 377.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66508412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).