methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

C16H15N3O2 — CID 117145231

IUPACmethyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(Cc3ccccc3C)nnc2c1
InChIInChI=1S/C16H15N3O2/c1-11-5-3-4-6-12(11)9-14-17-18-15-10-13(16(20)21-2)7-8-19(14)15/h3-8,10H,9H2,1-2H3
InChIKeyDDFDALMRLIJXDN-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.42
Rot. Bonds3

About methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 117145231) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID117145231
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(Cc3ccccc3C)nnc2c1
InChIInChI=1S/C16H15N3O2/c1-11-5-3-4-6-12(11)9-14-17-18-15-10-13(16(20)21-2)7-8-19(14)15/h3-8,10H,9H2,1-2H3
InChIKeyDDFDALMRLIJXDN-UHFFFAOYSA-N
XLogP2.42
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117257309
methyl 3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117257323
methyl 3-[(3-hydroxyphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117257343
methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117144980
methyl 3-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117145359
6-methoxy-3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117138066
N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine
CID 112596405
ethyl 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 123942366
3-(2-bromophenyl)-N-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 53197091
methyl 3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384822
[3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine
CID 117143384
methyl 2-(2-methylphenyl)imidazo[1,2-a]pyridine-7-carboxylate
CID 117135442

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 117145231) is methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(Cc3ccccc3C)nnc2c1.
What is the InChIKey of methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is DDFDALMRLIJXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-5-3-4-6-12(11)9-14-17-18-15-10-13(16(20)21-2)7-8-19(14)15/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 117145231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).