3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one

C14H16N6O2 — CID 137148228

IUPAC3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one
SMILESC[C@H](Cn1cnc2ccccc2c1=O)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H16N6O2/c1-9(15-6-12-17-14(22)19-18-12)7-20-8-16-11-5-3-2-4-10(11)13(20)21/h2-5,8-9,15H,6-7H2,1H3,(H2,17,18,19,22)/t9-/m1/s1
InChIKeyXDYXZJYWNZAQNJ-SECBINFHSA-N
MW300.32 g/mol
LogP-0.01
Rot. Bonds5

About 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one

3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one (PubChem CID 137148228) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one
PubChem CID137148228
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one
SMILESC[C@H](Cn1cnc2ccccc2c1=O)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H16N6O2/c1-9(15-6-12-17-14(22)19-18-12)7-20-8-16-11-5-3-2-4-10(11)13(20)21/h2-5,8-9,15H,6-7H2,1H3,(H2,17,18,19,22)/t9-/m1/s1
InChIKeyXDYXZJYWNZAQNJ-SECBINFHSA-N
XLogP-0.01
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one with MolForge

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Related Compounds

3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one
CID 131920058
3-[2-[(5-methoxy-1H-indol-2-yl)methylamino]propyl]quinazolin-4-one
CID 56717154
2-[2-[[(2S)-1-(4-oxoquinazolin-3-yl)propan-2-yl]amino]ethyl]-1H-pyridazine-3,6-dione
CID 95230535
3-[(2S)-2-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methylamino]propyl]quinazolin-4-one
CID 95213262
3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167977348
3-[2-(ethylamino)-3-methoxypropyl]quinazolin-4-one
CID 107506094
3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137200074
3-[2-(bromomethyl)butyl]quinazolin-4-one
CID 64995247
3-(3-amino-2-hydroxypropyl)quinazolin-4-one
CID 43212309
3-(3-methyl-2-oxobutyl)quinazolin-4-one
CID 78949362
3-propylquinazolin-4-one
CID 529124
3-[2-(pentan-3-ylamino)ethyl]quinazolin-4-one
CID 3026522

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one?
The IUPAC name of 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one (CID 137148228) is 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one?
The canonical SMILES for 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one is C[C@H](Cn1cnc2ccccc2c1=O)NCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one?
The InChIKey is XDYXZJYWNZAQNJ-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-9(15-6-12-17-14(22)19-18-12)7-20-8-16-11-5-3-2-4-10(11)13(20)21/h2-5,8-9,15H,6-7H2,1H3,(H2,17,18,19,22)/t9-/m1/s1.
What are the key properties of 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one?
3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one has a molecular weight of 300.32 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one is sourced from PubChem (CID 137148228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).