2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one

C19H22N6O3 — CID 136743347

IUPAC2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
SMILESCCn1c([C@H]2CCCN(C(=O)c3nc4ccccc4c(=O)[nH]3)C2)nn(C)c1=O
InChIInChI=1S/C19H22N6O3/c1-3-25-16(22-23(2)19(25)28)12-7-6-10-24(11-12)18(27)15-20-14-9-5-4-8-13(14)17(26)21-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,20,21,26)/t12-/m0/s1
InChIKeyQPXRGDSCGZUYMB-LBPRGKRZSA-N
MW382.42 g/mol
LogP0.86
Rot. Bonds3

About 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one

2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one (PubChem CID 136743347) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
PubChem CID136743347
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
SMILESCCn1c([C@H]2CCCN(C(=O)c3nc4ccccc4c(=O)[nH]3)C2)nn(C)c1=O
InChIInChI=1S/C19H22N6O3/c1-3-25-16(22-23(2)19(25)28)12-7-6-10-24(11-12)18(27)15-20-14-9-5-4-8-13(14)17(26)21-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,20,21,26)/t12-/m0/s1
InChIKeyQPXRGDSCGZUYMB-LBPRGKRZSA-N
XLogP0.86
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 95197415
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3H-quinazolin-4-one
CID 136911292
4-ethyl-5-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56740506
4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 95222497
5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95202411
6-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95230623
4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56719419
(9aS)-8-methyl-2-(4-oxo-3H-quinazoline-2-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 136697837
4-ethyl-2-methyl-5-[(3R)-1-quinolin-2-ylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 95221633
2-[(3R,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3H-quinazolin-4-one
CID 137248565
5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95214059
4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56755310

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one (CID 136743347) is 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one is CCn1c([C@H]2CCCN(C(=O)c3nc4ccccc4c(=O)[nH]3)C2)nn(C)c1=O.
What is the InChIKey of 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one?
The InChIKey is QPXRGDSCGZUYMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-3-25-16(22-23(2)19(25)28)12-7-6-10-24(11-12)18(27)15-20-14-9-5-4-8-13(14)17(26)21-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,20,21,26)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one?
2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one has a molecular weight of 382.42 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136743347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).