8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide

C16H20N4O3 — CID 72859372

IUPAC8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OCC(C(=O)NCCCn1cncn1)C2
InChIInChI=1S/C16H20N4O3/c1-22-14-5-2-4-12-8-13(9-23-15(12)14)16(21)18-6-3-7-20-11-17-10-19-20/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,18,21)
InChIKeySQEQCQVTMFOJSN-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.04
Rot. Bonds6

About 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide

8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 72859372) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID72859372
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OCC(C(=O)NCCCn1cncn1)C2
InChIInChI=1S/C16H20N4O3/c1-22-14-5-2-4-12-8-13(9-23-15(12)14)16(21)18-6-3-7-20-11-17-10-19-20/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,18,21)
InChIKeySQEQCQVTMFOJSN-UHFFFAOYSA-N
XLogP1.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 168297861
6-(2,3-dimethoxyphenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299393
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45809852
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51099805
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 53498532
1-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 53499544
6-methoxy-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-chromanecarboxamide
CID 70730948
N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3-chromanecarboxamide
CID 70780821
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143135
N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide
CID 72874132
8-methoxy-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]chromane-3-carboxamide
CID 72927823
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]chromane-3-carboxamide
CID 72938563

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 72859372) is 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1cccc2c1OCC(C(=O)NCCCn1cncn1)C2.
What is the InChIKey of 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is SQEQCQVTMFOJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-22-14-5-2-4-12-8-13(9-23-15(12)14)16(21)18-6-3-7-20-11-17-10-19-20/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,18,21).
What are the key properties of 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 72859372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).