6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one

C17H22N4O — CID 70530368

IUPAC6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESCCCCCCCn1c(=O)n2nc(C)nc2c2ccccc21
InChIInChI=1S/C17H22N4O/c1-3-4-5-6-9-12-20-15-11-8-7-10-14(15)16-18-13(2)19-21(16)17(20)22/h7-8,10-11H,3-6,9,12H2,1-2H3
InChIKeyMSRZMTAVYDITJN-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.32
Rot. Bonds6

About 6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one

6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one (PubChem CID 70530368) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one.

Molecular Properties

Compound Name6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
PubChem CID70530368
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESCCCCCCCn1c(=O)n2nc(C)nc2c2ccccc21
InChIInChI=1S/C17H22N4O/c1-3-4-5-6-9-12-20-15-11-8-7-10-14(15)16-18-13(2)19-21(16)17(20)22/h7-8,10-11H,3-6,9,12H2,1-2H3
InChIKeyMSRZMTAVYDITJN-UHFFFAOYSA-N
XLogP3.32
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 4166588
9-docosylcarbazole
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CID 116621203
1-methyl-3-nonylbenzimidazol-2-one
CID 116621127
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955139
2-butyl-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 53093438
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
1-hexadecyl-3-methylquinoxalin-2-one
CID 57358117
2-methyl-1-tetradecylindole
CID 19869962

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The IUPAC name of 6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one (CID 70530368) is 6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one.
What is the SMILES notation for 6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The canonical SMILES for 6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one is CCCCCCCn1c(=O)n2nc(C)nc2c2ccccc21.
What is the InChIKey of 6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The InChIKey is MSRZMTAVYDITJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-3-4-5-6-9-12-20-15-11-8-7-10-14(15)16-18-13(2)19-21(16)17(20)22/h7-8,10-11H,3-6,9,12H2,1-2H3.
What are the key properties of 6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one has a molecular weight of 298.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one is sourced from PubChem (CID 70530368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).