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

C21H24N6O2 — CID 172664690

IUPAC4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one
SMILESCc1ccn(C(C)c2ccccc2)c(=O)c1C(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C21H24N6O2/c1-15-8-9-27(16(2)17-6-4-3-5-7-17)20(29)18(15)19(28)25-10-12-26(13-11-25)21-22-14-23-24-21/h3-9,14,16H,10-13H2,1-2H3,(H,22,23,24)
InChIKeyDAVFCURFLJDHDW-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.85
Rot. Bonds4

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

4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one (PubChem CID 172664690) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one
PubChem CID172664690
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one
SMILESCc1ccn(C(C)c2ccccc2)c(=O)c1C(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C21H24N6O2/c1-15-8-9-27(16(2)17-6-4-3-5-7-17)20(29)18(15)19(28)25-10-12-26(13-11-25)21-22-14-23-24-21/h3-9,14,16H,10-13H2,1-2H3,(H,22,23,24)
InChIKeyDAVFCURFLJDHDW-UHFFFAOYSA-N
XLogP1.85
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one?
The IUPAC name of 4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one (CID 172664690) is 4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one.
What is the SMILES notation for 4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one?
The canonical SMILES for 4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one is Cc1ccn(C(C)c2ccccc2)c(=O)c1C(=O)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of 4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one?
The InChIKey is DAVFCURFLJDHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-15-8-9-27(16(2)17-6-4-3-5-7-17)20(29)18(15)19(28)25-10-12-26(13-11-25)21-22-14-23-24-21/h3-9,14,16H,10-13H2,1-2H3,(H,22,23,24).
What are the key properties of 4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one?
4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one has a molecular weight of 392.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one is sourced from PubChem (CID 172664690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).