5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide

C18H18N4O4 — CID 125432942

IUPAC5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide
SMILESCOc1coc(C(=O)Nc2cccc(-c3n[nH]c(C(C)C)n3)c2)cc1=O
InChIInChI=1S/C18H18N4O4/c1-10(2)16-20-17(22-21-16)11-5-4-6-12(7-11)19-18(24)14-8-13(23)15(25-3)9-26-14/h4-10H,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyZIBSOCZVCVTKFH-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.81
Rot. Bonds5

About 5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide

5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide (PubChem CID 125432942) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide
PubChem CID125432942
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide
SMILESCOc1coc(C(=O)Nc2cccc(-c3n[nH]c(C(C)C)n3)c2)cc1=O
InChIInChI=1S/C18H18N4O4/c1-10(2)16-20-17(22-21-16)11-5-4-6-12(7-11)19-18(24)14-8-13(23)15(25-3)9-26-14/h4-10H,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyZIBSOCZVCVTKFH-UHFFFAOYSA-N
XLogP2.81
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide?
The IUPAC name of 5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide (CID 125432942) is 5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide.
What is the SMILES notation for 5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide?
The canonical SMILES for 5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide is COc1coc(C(=O)Nc2cccc(-c3n[nH]c(C(C)C)n3)c2)cc1=O.
What is the InChIKey of 5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide?
The InChIKey is ZIBSOCZVCVTKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-10(2)16-20-17(22-21-16)11-5-4-6-12(7-11)19-18(24)14-8-13(23)15(25-3)9-26-14/h4-10H,1-3H3,(H,19,24)(H,20,21,22).
What are the key properties of 5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide?
5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide is sourced from PubChem (CID 125432942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).