2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one

C14H17N5O3 — CID 118780734

IUPAC2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2CCC(c3nc(N)n[nH]3)CC2)o1
InChIInChI=1S/C14H17N5O3/c1-8-6-10(20)7-11(22-8)13(21)19-4-2-9(3-5-19)12-16-14(15)18-17-12/h6-7,9H,2-5H2,1H3,(H3,15,16,17,18)
InChIKeyKQEJWFAOPRHMDO-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.67
Rot. Bonds2

About 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one

2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 118780734) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID118780734
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2CCC(c3nc(N)n[nH]3)CC2)o1
InChIInChI=1S/C14H17N5O3/c1-8-6-10(20)7-11(22-8)13(21)19-4-2-9(3-5-19)12-16-14(15)18-17-12/h6-7,9H,2-5H2,1H3,(H3,15,16,17,18)
InChIKeyKQEJWFAOPRHMDO-UHFFFAOYSA-N
XLogP0.67
TPSA118.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
CID 118792324
2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-6-methylpyran-4-one
CID 163315017
2-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one
CID 91791625
2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one
CID 118788868
2-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-6-methylpyran-4-one
CID 77082199
2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one
CID 155918475
(5R,6S)-6-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-5-phenylmorpholin-3-one
CID 134703018
2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one
CID 135101999
1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone
CID 119058538
[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 154822017
(5R)-9-(6-methyl-4-oxopyran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 99936720
2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one
CID 99994685

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one (CID 118780734) is 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one is Cc1cc(=O)cc(C(=O)N2CCC(c3nc(N)n[nH]3)CC2)o1.
What is the InChIKey of 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is KQEJWFAOPRHMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-8-6-10(20)7-11(22-8)13(21)19-4-2-9(3-5-19)12-16-14(15)18-17-12/h6-7,9H,2-5H2,1H3,(H3,15,16,17,18).
What are the key properties of 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one?
2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 303.32 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 118780734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).