1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one

C19H23N7O2 — CID 97321175

IUPAC1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one
SMILESCc1ccc(N2NC(C(=O)N3CCC[C@H](c4n[nH]c(C)n4)C3)=NCC2=O)cc1
InChIInChI=1S/C19H23N7O2/c1-12-5-7-15(8-6-12)26-16(27)10-20-18(24-26)19(28)25-9-3-4-14(11-25)17-21-13(2)22-23-17/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,24)(H,21,22,23)/t14-/m0/s1
InChIKeyPOWRHQGFZPVZEI-AWEZNQCLSA-N
MW381.44 g/mol
LogP1.08
Rot. Bonds3

About 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one

1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one (PubChem CID 97321175) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one
PubChem CID97321175
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one
SMILESCc1ccc(N2NC(C(=O)N3CCC[C@H](c4n[nH]c(C)n4)C3)=NCC2=O)cc1
InChIInChI=1S/C19H23N7O2/c1-12-5-7-15(8-6-12)26-16(27)10-20-18(24-26)19(28)25-9-3-4-14(11-25)17-21-13(2)22-23-17/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,24)(H,21,22,23)/t14-/m0/s1
InChIKeyPOWRHQGFZPVZEI-AWEZNQCLSA-N
XLogP1.08
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one with MolForge

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Related Compounds

(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
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CID 86284052
2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one
CID 125446950
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
CID 74236414
(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 127476732
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154842099
[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 97321169
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 53192155
[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 99927369
(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99932216
3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 166244317
6-[3-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]-1H-pyrazin-2-one
CID 125437684

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one (CID 97321175) is 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one is Cc1ccc(N2NC(C(=O)N3CCC[C@H](c4n[nH]c(C)n4)C3)=NCC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is POWRHQGFZPVZEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-12-5-7-15(8-6-12)26-16(27)10-20-18(24-26)19(28)25-9-3-4-14(11-25)17-21-13(2)22-23-17/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,24)(H,21,22,23)/t14-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one?
1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 381.44 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 97321175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).