3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H10N6O — CID 167977348

IUPAC3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2ncnc3ccccc23)[nH]1
InChIInChI=1S/C11H10N6O/c18-11-15-9(16-17-11)5-12-10-7-3-1-2-4-8(7)13-6-14-10/h1-4,6H,5H2,(H,12,13,14)(H2,15,16,17,18)
InChIKeyBLGBZEPPODCXPK-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.65
Rot. Bonds3

About 3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 167977348) has the molecular formula C11H10N6O and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID167977348
Molecular FormulaC11H10N6O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2ncnc3ccccc23)[nH]1
InChIInChI=1S/C11H10N6O/c18-11-15-9(16-17-11)5-12-10-7-3-1-2-4-8(7)13-6-14-10/h1-4,6H,5H2,(H,12,13,14)(H2,15,16,17,18)
InChIKeyBLGBZEPPODCXPK-UHFFFAOYSA-N
XLogP0.65
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]quinazolin-4-amine
CID 86768011
3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135656156
N-hydroxy-4-[(quinazolin-4-ylamino)methyl]benzamide
CID 142755257
3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one
CID 137148228
N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 4286982
2-[(quinazolin-4-ylamino)methyl]benzoic acid
CID 66776604
N-ethylquinazolin-4-amine;fluorobenzene
CID 174725840
N-[(3,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 21002356
1-(2-methoxyethyl)-5-[(quinazolin-4-ylamino)methyl]pyrimidine-2,4-dione
CID 154768726
2-[[2-(quinazolin-4-ylamino)acetyl]amino]acetic acid
CID 21002376
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-amine
CID 91641402
N-[(2,5-difluorophenyl)methyl]quinazolin-4-amine
CID 63373228

Frequently Asked Questions

What is the IUPAC name of 3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 167977348) is 3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CNc2ncnc3ccccc23)[nH]1.
What is the InChIKey of 3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is BLGBZEPPODCXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O/c18-11-15-9(16-17-11)5-12-10-7-3-1-2-4-8(7)13-6-14-10/h1-4,6H,5H2,(H,12,13,14)(H2,15,16,17,18).
What are the key properties of 3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 242.24 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 167977348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).