3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

C22H25N5O4 — CID 91890712

IUPAC3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)c(OC)n1
InChIInChI=1S/C22H25N5O4/c1-14-4-6-16(7-5-14)27-19(24-25-22(27)29)15-10-12-26(13-11-15)21(28)17-8-9-18(30-2)23-20(17)31-3/h4-9,15H,10-13H2,1-3H3,(H,25,29)
InChIKeyOJKUNSUQSQZGSJ-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.30
Rot. Bonds5

About 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91890712) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91890712
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)c(OC)n1
InChIInChI=1S/C22H25N5O4/c1-14-4-6-16(7-5-14)27-19(24-25-22(27)29)15-10-12-26(13-11-15)21(28)17-8-9-18(30-2)23-20(17)31-3/h4-9,15H,10-13H2,1-3H3,(H,25,29)
InChIKeyOJKUNSUQSQZGSJ-UHFFFAOYSA-N
XLogP2.30
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91890712) is 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is COc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)c(OC)n1.
What is the InChIKey of 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is OJKUNSUQSQZGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14-4-6-16(7-5-14)27-19(24-25-22(27)29)15-10-12-26(13-11-15)21(28)17-8-9-18(30-2)23-20(17)31-3/h4-9,15H,10-13H2,1-3H3,(H,25,29).
What are the key properties of 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 423.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).