2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one

C14H17N5O2 — CID 136849778

IUPAC2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(=O)N2CCN(c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C14H17N5O2/c1-17-14(21)15-12(16-17)13(20)19-9-7-18(8-10-19)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16,21)
InChIKeyXORGDNVSBKNENE-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.07
Rot. Bonds2

About 2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one

2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one (PubChem CID 136849778) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one
PubChem CID136849778
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(=O)N2CCN(c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C14H17N5O2/c1-17-14(21)15-12(16-17)13(20)19-9-7-18(8-10-19)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16,21)
InChIKeyXORGDNVSBKNENE-UHFFFAOYSA-N
XLogP0.07
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one
CID 136849730
5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 156585711
5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 157018603
(2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 1219801
5-(4-phenylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 4826168
6-methyl-2-(4-phenylpiperazine-1-carbonyl)-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 91891167
6-methyl-3-(4-phenylpiperazine-1-carbonyl)-4H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione
CID 53167612
5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 162633164
(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 62808586
(1,5-dimethylpyrazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 51309247
(4-phenylpiperazin-1-yl)-(1-propylpyrazol-3-yl)methanone
CID 35325179
2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
CID 165420883

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one (CID 136849778) is 2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one is Cn1nc(C(=O)N2CCN(c3ccccc3)CC2)[nH]c1=O.
What is the InChIKey of 2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one?
The InChIKey is XORGDNVSBKNENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-17-14(21)15-12(16-17)13(20)19-9-7-18(8-10-19)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16,21).
What are the key properties of 2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one?
2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one has a molecular weight of 287.32 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136849778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).