2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one

C13H13ClN6O — CID 118573848

IUPAC2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one
SMILESCC(N)c1nc2cccc(Cl)c2c(=O)n1Cc1ncn[nH]1
InChIInChI=1S/C13H13ClN6O/c1-7(15)12-18-9-4-2-3-8(14)11(9)13(21)20(12)5-10-16-6-17-19-10/h2-4,6-7H,5,15H2,1H3,(H,16,17,19)
InChIKeyVFRKAEYCQOPRQR-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.24
Rot. Bonds3

About 2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one

2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one (PubChem CID 118573848) has the molecular formula C13H13ClN6O and a molecular weight of 304.74 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one
PubChem CID118573848
Molecular FormulaC13H13ClN6O
Molecular Weight304.74 g/mol
Exact Mass304.08
IUPAC Name2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one
SMILESCC(N)c1nc2cccc(Cl)c2c(=O)n1Cc1ncn[nH]1
InChIInChI=1S/C13H13ClN6O/c1-7(15)12-18-9-4-2-3-8(14)11(9)13(21)20(12)5-10-16-6-17-19-10/h2-4,6-7H,5,15H2,1H3,(H,16,17,19)
InChIKeyVFRKAEYCQOPRQR-UHFFFAOYSA-N
XLogP1.24
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-aminoethyl)-5-chloro-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 155000155
3-amino-2-(1-aminoethyl)-5-chloroquinazolin-4-one
CID 123454317
2-(1-aminoethyl)-5-chloro-3-(2-ethoxyethyl)quinazolin-4-one
CID 118573947
2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one
CID 118574153
3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]-N,N-dimethylpropanamide
CID 118574062
2-(1-aminoethyl)-5-chloro-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 118573634
2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one
CID 118575357
2-[(1S)-1-aminopropyl]-5-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575431
2,5-dichloro-3-[2-(methylamino)propyl]quinazolin-4-one
CID 117263733
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
3-(2-aminoethyl)-2,5-dichloroquinazolin-4-one
CID 117263724
2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one
CID 118573832

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one (CID 118573848) is 2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one is CC(N)c1nc2cccc(Cl)c2c(=O)n1Cc1ncn[nH]1.
What is the InChIKey of 2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one?
The InChIKey is VFRKAEYCQOPRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O/c1-7(15)12-18-9-4-2-3-8(14)11(9)13(21)20(12)5-10-16-6-17-19-10/h2-4,6-7H,5,15H2,1H3,(H,16,17,19).
What are the key properties of 2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one?
2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one has a molecular weight of 304.74 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 118573848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).