3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine

C14H13N3O2 — CID 21323352

IUPAC3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine
SMILESC=C1c2cc(OC)ccc2C=Cn2c(OC)nnc21
InChIInChI=1S/C14H13N3O2/c1-9-12-8-11(18-2)5-4-10(12)6-7-17-13(9)15-16-14(17)19-3/h4-8H,1H2,2-3H3
InChIKeyVGYPLETXTADKCI-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.30
Rot. Bonds2

About 3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine

3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine (PubChem CID 21323352) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine.

Molecular Properties

Compound Name3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine
PubChem CID21323352
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine
SMILESC=C1c2cc(OC)ccc2C=Cn2c(OC)nnc21
InChIInChI=1S/C14H13N3O2/c1-9-12-8-11(18-2)5-4-10(12)6-7-17-13(9)15-16-14(17)19-3/h4-8H,1H2,2-3H3
InChIKeyVGYPLETXTADKCI-UHFFFAOYSA-N
XLogP2.30
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 85420344
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4-methoxy-2-methyl-1-(2-methylphenyl)benzene
CID 12981832
4-methoxy-2-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]phenol
CID 136926758
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CID 142516240
2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline
CID 113305107
5-(2,5-dimethoxyphenyl)-2,6-dimethylpyrimidin-4-amine
CID 82301068
7-methoxy-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117143138
4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 115411712
3-(2-fluoro-4-methoxyphenyl)-2-methylpyridine
CID 118448916

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine?
The IUPAC name of 3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine (CID 21323352) is 3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine.
What is the SMILES notation for 3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine?
The canonical SMILES for 3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine is C=C1c2cc(OC)ccc2C=Cn2c(OC)nnc21.
What is the InChIKey of 3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine?
The InChIKey is VGYPLETXTADKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9-12-8-11(18-2)5-4-10(12)6-7-17-13(9)15-16-14(17)19-3/h4-8H,1H2,2-3H3.
What are the key properties of 3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine?
3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine has a molecular weight of 255.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethoxy-11-methylidene-[1,2,4]triazolo[3,4-b][3]benzazepine is sourced from PubChem (CID 21323352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).