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

C20H17N5O2S — CID 66502311

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1cc(-c2ccnc3nc(SCc4ccc5c(c4)OCCCO5)nn23)ccn1
InChIInChI=1S/C20H17N5O2S/c1-10-26-17-3-2-14(12-18(17)27-11-1)13-28-20-23-19-22-9-6-16(25(19)24-20)15-4-7-21-8-5-15/h2-9,12H,1,10-11,13H2
InChIKeySRIBBNXDYYJMMP-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.64
Rot. Bonds4

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66502311) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66502311
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1cc(-c2ccnc3nc(SCc4ccc5c(c4)OCCCO5)nn23)ccn1
InChIInChI=1S/C20H17N5O2S/c1-10-26-17-3-2-14(12-18(17)27-11-1)13-28-20-23-19-22-9-6-16(25(19)24-20)15-4-7-21-8-5-15/h2-9,12H,1,10-11,13H2
InChIKeySRIBBNXDYYJMMP-UHFFFAOYSA-N
XLogP3.64
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66502311) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine is c1cc(-c2ccnc3nc(SCc4ccc5c(c4)OCCCO5)nn23)ccn1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SRIBBNXDYYJMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-10-26-17-3-2-14(12-18(17)27-11-1)13-28-20-23-19-22-9-6-16(25(19)24-20)15-4-7-21-8-5-15/h2-9,12H,1,10-11,13H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 391.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66502311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).