methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate

C18H16N4O3 — CID 42597469

IUPACmethyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIInChI=1S/C18H16N4O3/c1-25-17(24)13-9-5-11(6-10-13)14-3-2-4-15-19-18(21-22(14)15)20-16(23)12-7-8-12/h2-6,9-10,12H,7-8H2,1H3,(H,20,21,23)
InChIKeyVYHVGQDPKLWZQR-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.53
Rot. Bonds4

About methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate

methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate (PubChem CID 42597469) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate
PubChem CID42597469
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Namemethyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIInChI=1S/C18H16N4O3/c1-25-17(24)13-9-5-11(6-10-13)14-3-2-4-15-19-18(21-22(14)15)20-16(23)12-7-8-12/h2-6,9-10,12H,7-8H2,1H3,(H,20,21,23)
InChIKeyVYHVGQDPKLWZQR-UHFFFAOYSA-N
XLogP2.53
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate?
The IUPAC name of methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate (CID 42597469) is methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate is COC(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1.
What is the InChIKey of methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate?
The InChIKey is VYHVGQDPKLWZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-25-17(24)13-9-5-11(6-10-13)14-3-2-4-15-19-18(21-22(14)15)20-16(23)12-7-8-12/h2-6,9-10,12H,7-8H2,1H3,(H,20,21,23).
What are the key properties of methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate?
methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate has a molecular weight of 336.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoate is sourced from PubChem (CID 42597469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).