1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one

C20H22N6O3 — CID 157014373

IUPAC1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one
SMILESCn1ccc(=O)c(OCc2ccccc2)c1C(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C20H22N6O3/c1-24-8-7-16(27)18(29-13-15-5-3-2-4-6-15)17(24)19(28)25-9-11-26(12-10-25)20-21-14-22-23-20/h2-8,14H,9-13H2,1H3,(H,21,22,23)
InChIKeyDLIPSIIPRFOZRB-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.04
Rot. Bonds5

About 1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one

1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one (PubChem CID 157014373) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one.

Molecular Properties

Compound Name1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one
PubChem CID157014373
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one
SMILESCn1ccc(=O)c(OCc2ccccc2)c1C(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C20H22N6O3/c1-24-8-7-16(27)18(29-13-15-5-3-2-4-6-15)17(24)19(28)25-9-11-26(12-10-25)20-21-14-22-23-20/h2-8,14H,9-13H2,1H3,(H,21,22,23)
InChIKeyDLIPSIIPRFOZRB-UHFFFAOYSA-N
XLogP1.04
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one?
The IUPAC name of 1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one (CID 157014373) is 1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one.
What is the SMILES notation for 1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one?
The canonical SMILES for 1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one is Cn1ccc(=O)c(OCc2ccccc2)c1C(=O)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of 1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one?
The InChIKey is DLIPSIIPRFOZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-24-8-7-16(27)18(29-13-15-5-3-2-4-6-15)17(24)19(28)25-9-11-26(12-10-25)20-21-14-22-23-20/h2-8,14H,9-13H2,1H3,(H,21,22,23).
What are the key properties of 1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one?
1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one has a molecular weight of 394.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one is sourced from PubChem (CID 157014373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).