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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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).