8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

C16H22N4O3 — CID 3079269

IUPAC8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCOc1cc(-c2nnc3n2CCCN(C)C3)cc(OC)c1OC
InChIInChI=1S/C16H22N4O3/c1-19-6-5-7-20-14(10-19)17-18-16(20)11-8-12(21-2)15(23-4)13(9-11)22-3/h8-9H,5-7,10H2,1-4H3
InChIKeyKQXALORRVKNLHL-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.81
Rot. Bonds4

About 8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 3079269) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID3079269
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCOc1cc(-c2nnc3n2CCCN(C)C3)cc(OC)c1OC
InChIInChI=1S/C16H22N4O3/c1-19-6-5-7-20-14(10-19)17-18-16(20)11-8-12(21-2)15(23-4)13(9-11)22-3/h8-9H,5-7,10H2,1-4H3
InChIKeyKQXALORRVKNLHL-UHFFFAOYSA-N
XLogP1.81
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 3079269) is 8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is COc1cc(-c2nnc3n2CCCN(C)C3)cc(OC)c1OC.
What is the InChIKey of 8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is KQXALORRVKNLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-19-6-5-7-20-14(10-19)17-18-16(20)11-8-12(21-2)15(23-4)13(9-11)22-3/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 318.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 3079269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).