4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile

C19H15N5O3 — CID 52900785

IUPAC4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile
SMILESCOc1cccc(N2Cc3nc(=O)n(Cc4ccc(C#N)cc4)n3C2=O)c1
InChIInChI=1S/C19H15N5O3/c1-27-16-4-2-3-15(9-16)22-12-17-21-18(25)23(24(17)19(22)26)11-14-7-5-13(10-20)6-8-14/h2-9H,11-12H2,1H3
InChIKeyGZEZRGNYZJHZCB-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.96
Rot. Bonds4

About 4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile

4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile (PubChem CID 52900785) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile
PubChem CID52900785
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Name4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile
SMILESCOc1cccc(N2Cc3nc(=O)n(Cc4ccc(C#N)cc4)n3C2=O)c1
InChIInChI=1S/C19H15N5O3/c1-27-16-4-2-3-15(9-16)22-12-17-21-18(25)23(24(17)19(22)26)11-14-7-5-13(10-20)6-8-14/h2-9H,11-12H2,1H3
InChIKeyGZEZRGNYZJHZCB-UHFFFAOYSA-N
XLogP1.96
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile (CID 52900785) is 4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile is COc1cccc(N2Cc3nc(=O)n(Cc4ccc(C#N)cc4)n3C2=O)c1.
What is the InChIKey of 4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile?
The InChIKey is GZEZRGNYZJHZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3/c1-27-16-4-2-3-15(9-16)22-12-17-21-18(25)23(24(17)19(22)26)11-14-7-5-13(10-20)6-8-14/h2-9H,11-12H2,1H3.
What are the key properties of 4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile?
4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile has a molecular weight of 361.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile is sourced from PubChem (CID 52900785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).