6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one

C13H15N7O — CID 136824779

IUPAC6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1NCCCn1ccnn1
InChIInChI=1S/C13H15N7O/c14-10-6-9-11(16-8-17-13(9)21)7-12(10)15-2-1-4-20-5-3-18-19-20/h3,5-8,15H,1-2,4,14H2,(H,16,17,21)
InChIKeyITUXCDAHHBATFE-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.60
Rot. Bonds5

About 6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one

6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one (PubChem CID 136824779) has the molecular formula C13H15N7O and a molecular weight of 285.31 g/mol. Its IUPAC name is 6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one
PubChem CID136824779
Molecular FormulaC13H15N7O
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1NCCCn1ccnn1
InChIInChI=1S/C13H15N7O/c14-10-6-9-11(16-8-17-13(9)21)7-12(10)15-2-1-4-20-5-3-18-19-20/h3,5-8,15H,1-2,4,14H2,(H,16,17,21)
InChIKeyITUXCDAHHBATFE-UHFFFAOYSA-N
XLogP0.60
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one
CID 136824777
5-[(6-amino-4-oxo-3H-quinazolin-7-yl)amino]pentanamide
CID 136880867
6-amino-7-(4-propan-2-yloxybutylamino)-3H-quinazolin-4-one
CID 136690649
6-amino-7-(2-ethylsulfinylethylamino)-3H-quinazolin-4-one
CID 136969146
6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one
CID 136751771
6-amino-7-(2-cyclobutylethylamino)-3H-quinazolin-4-one
CID 136930473
3-[(6-amino-4-oxo-3H-quinazolin-7-yl)amino]-N-ethylpropanamide
CID 136811945
6-amino-7-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3H-quinazolin-4-one
CID 136819009
6-amino-7-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987739
6-amino-7-[2-(oxolan-3-yl)ethylamino]-3H-quinazolin-4-one
CID 136791661
6-amino-7-[(1-methylpyrrolidin-2-yl)methylamino]-3H-quinazolin-4-one
CID 136731490
N-[3-(triazol-1-yl)propyl]-7H-purin-6-amine
CID 113412966

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one (CID 136824779) is 6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one is Nc1cc2c(=O)[nH]cnc2cc1NCCCn1ccnn1.
What is the InChIKey of 6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one?
The InChIKey is ITUXCDAHHBATFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O/c14-10-6-9-11(16-8-17-13(9)21)7-12(10)15-2-1-4-20-5-3-18-19-20/h3,5-8,15H,1-2,4,14H2,(H,16,17,21).
What are the key properties of 6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one?
6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one has a molecular weight of 285.31 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 136824779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).