3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide

C21H23N5O3 — CID 137299526

IUPAC3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
SMILESCOc1ccc(-n2nc(C3CCCN(C(=O)Nc4ccccc4)C3)[nH]c2=O)cc1
InChIInChI=1S/C21H23N5O3/c1-29-18-11-9-17(10-12-18)26-21(28)23-19(24-26)15-6-5-13-25(14-15)20(27)22-16-7-3-2-4-8-16/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,22,27)(H,23,24,28)
InChIKeyHBWMFGJJCXKJLR-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.98
Rot. Bonds4

About 3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide

3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide (PubChem CID 137299526) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
PubChem CID137299526
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
SMILESCOc1ccc(-n2nc(C3CCCN(C(=O)Nc4ccccc4)C3)[nH]c2=O)cc1
InChIInChI=1S/C21H23N5O3/c1-29-18-11-9-17(10-12-18)26-21(28)23-19(24-26)15-6-5-13-25(14-15)20(27)22-16-7-3-2-4-8-16/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,22,27)(H,23,24,28)
InChIKeyHBWMFGJJCXKJLR-UHFFFAOYSA-N
XLogP2.98
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-(4-methoxyphenyl)urea
CID 16193711
2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
CID 4445082
4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3705004
2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 4302383
2,4-Dihydro-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-3H-1,2,4-triazol-3-one
CID 4246597
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299306
2-(4-methoxyphenyl)-6-methyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137632356
8-amino-2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-one
CID 137644190
2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137644481
2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3705000
1-[[1-(4-Methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea
CID 4246400
N-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}-N'-phenylurea
CID 2947278

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide (CID 137299526) is 3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide is COc1ccc(-n2nc(C3CCCN(C(=O)Nc4ccccc4)C3)[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is HBWMFGJJCXKJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-29-18-11-9-17(10-12-18)26-21(28)23-19(24-26)15-6-5-13-25(14-15)20(27)22-16-7-3-2-4-8-16/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,22,27)(H,23,24,28).
What are the key properties of 3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide?
3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 137299526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).