6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C20H20N4O2S — CID 2858589

IUPAC6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1cccc(OC)c1)Nc1ccccc1-2
InChIInChI=1S/C20H20N4O2S/c1-3-11-27-20-22-19-17(23-24-20)15-9-4-5-10-16(15)21-18(26-19)13-7-6-8-14(12-13)25-2/h4-10,12,18,21H,3,11H2,1-2H3
InChIKeyORDPNEDADAPPNE-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.55
Rot. Bonds5

About 6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2858589) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2858589
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1cccc(OC)c1)Nc1ccccc1-2
InChIInChI=1S/C20H20N4O2S/c1-3-11-27-20-22-19-17(23-24-20)15-9-4-5-10-16(15)21-18(26-19)13-7-6-8-14(12-13)25-2/h4-10,12,18,21H,3,11H2,1-2H3
InChIKeyORDPNEDADAPPNE-UHFFFAOYSA-N
XLogP4.55
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2858589) is 6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OC(c1cccc(OC)c1)Nc1ccccc1-2.
What is the InChIKey of 6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ORDPNEDADAPPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-11-27-20-22-19-17(23-24-20)15-9-4-5-10-16(15)21-18(26-19)13-7-6-8-14(12-13)25-2/h4-10,12,18,21H,3,11H2,1-2H3.
What are the key properties of 6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 380.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2858589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).