2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C21H23N5O2 — CID 146072114

IUPAC2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCc1ccc(C)c(Cn2nc3n(c2=O)CCCC3C(=O)Nc2ccncc2)c1
InChIInChI=1S/C21H23N5O2/c1-14-5-6-15(2)16(12-14)13-26-21(28)25-11-3-4-18(19(25)24-26)20(27)23-17-7-9-22-10-8-17/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,22,23,27)
InChIKeyHTHHCSRCZFXBQL-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.62
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 146072114) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID146072114
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCc1ccc(C)c(Cn2nc3n(c2=O)CCCC3C(=O)Nc2ccncc2)c1
InChIInChI=1S/C21H23N5O2/c1-14-5-6-15(2)16(12-14)13-26-21(28)25-11-3-4-18(19(25)24-26)20(27)23-17-7-9-22-10-8-17/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,22,23,27)
InChIKeyHTHHCSRCZFXBQL-UHFFFAOYSA-N
XLogP2.62
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 146072114) is 2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is Cc1ccc(C)c(Cn2nc3n(c2=O)CCCC3C(=O)Nc2ccncc2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is HTHHCSRCZFXBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14-5-6-15(2)16(12-14)13-26-21(28)25-11-3-4-18(19(25)24-26)20(27)23-17-7-9-22-10-8-17/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,22,23,27).
What are the key properties of 2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 146072114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).