2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one

C15H16N6O2 — CID 137205793

IUPAC2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)[nH]1)N1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C15H16N6O2/c1-9(20-6-7-21-12(8-20)18-19-15(21)23)13-16-11-5-3-2-4-10(11)14(22)17-13/h2-5,9H,6-8H2,1H3,(H,19,23)(H,16,17,22)
InChIKeyIMRRJHSEWBCJEV-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.38
Rot. Bonds2

About 2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one

2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one (PubChem CID 137205793) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one
PubChem CID137205793
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)[nH]1)N1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C15H16N6O2/c1-9(20-6-7-21-12(8-20)18-19-15(21)23)13-16-11-5-3-2-4-10(11)14(22)17-13/h2-5,9H,6-8H2,1H3,(H,19,23)(H,16,17,22)
InChIKeyIMRRJHSEWBCJEV-UHFFFAOYSA-N
XLogP0.38
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one
CID 137270981
2-[1-(4-phenylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135952975
2-[1-(3-oxopiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135997912
2-[1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135620653
2-(1-morpholin-4-ylethyl)-3H-quinazolin-4-one
CID 135406762
2-[(1R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135954337
2-[(1R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3H-quinazolin-4-one
CID 136733854
2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135722471
2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136527132
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136912907
2-[(1S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3H-quinazolin-4-one
CID 135612866
2-[(1R)-1-(4-benzylpiperidin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612926

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one (CID 137205793) is 2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one is CC(c1nc2ccccc2c(=O)[nH]1)N1CCn2c(n[nH]c2=O)C1.
What is the InChIKey of 2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one?
The InChIKey is IMRRJHSEWBCJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-9(20-6-7-21-12(8-20)18-19-15(21)23)13-16-11-5-3-2-4-10(11)14(22)17-13/h2-5,9H,6-8H2,1H3,(H,19,23)(H,16,17,22).
What are the key properties of 2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one?
2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one has a molecular weight of 312.33 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137205793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).