4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide

C18H13N5O3 — CID 47036236

IUPAC4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide
SMILESO=C(NCc1ccc(-n2cncn2)nc1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C18H13N5O3/c24-14-7-16(26-15-4-2-1-3-13(14)15)18(25)21-9-12-5-6-17(20-8-12)23-11-19-10-22-23/h1-8,10-11H,9H2,(H,21,25)
InChIKeyRVNUTYYVWOIPRM-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.70
Rot. Bonds4

About 4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide

4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide (PubChem CID 47036236) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide
PubChem CID47036236
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide
SMILESO=C(NCc1ccc(-n2cncn2)nc1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C18H13N5O3/c24-14-7-16(26-15-4-2-1-3-13(14)15)18(25)21-9-12-5-6-17(20-8-12)23-11-19-10-22-23/h1-8,10-11H,9H2,(H,21,25)
InChIKeyRVNUTYYVWOIPRM-UHFFFAOYSA-N
XLogP1.70
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide?
The IUPAC name of 4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide (CID 47036236) is 4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide?
The canonical SMILES for 4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide is O=C(NCc1ccc(-n2cncn2)nc1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of 4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide?
The InChIKey is RVNUTYYVWOIPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c24-14-7-16(26-15-4-2-1-3-13(14)15)18(25)21-9-12-5-6-17(20-8-12)23-11-19-10-22-23/h1-8,10-11H,9H2,(H,21,25).
What are the key properties of 4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide?
4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide has a molecular weight of 347.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide is sourced from PubChem (CID 47036236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).