N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide

C16H20N4O3 — CID 131930153

IUPACN-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESCOc1cccc2c1OCC(NC(=O)CCCn1cncn1)C2
InChIInChI=1S/C16H20N4O3/c1-22-14-5-2-4-12-8-13(9-23-16(12)14)19-15(21)6-3-7-20-11-17-10-18-20/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,19,21)
InChIKeyBXJUWURPLNVIQA-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.19
Rot. Bonds6

About N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide

N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 131930153) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID131930153
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESCOc1cccc2c1OCC(NC(=O)CCCn1cncn1)C2
InChIInChI=1S/C16H20N4O3/c1-22-14-5-2-4-12-8-13(9-23-16(12)14)19-15(21)6-3-7-20-11-17-10-18-20/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,19,21)
InChIKeyBXJUWURPLNVIQA-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 72839596
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(5-methyltetrazol-1-yl)propanamide
CID 131906368
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide
CID 96539789
1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 126776076
1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
CID 126773502
3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 95977707
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]thiomorpholine-4-carboxamide
CID 95977711
4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
CID 95568985
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 137222532
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396888
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396887
2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide
CID 131924324

Frequently Asked Questions

What is the IUPAC name of N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide (CID 131930153) is N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide is COc1cccc2c1OCC(NC(=O)CCCn1cncn1)C2.
What is the InChIKey of N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is BXJUWURPLNVIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-22-14-5-2-4-12-8-13(9-23-16(12)14)19-15(21)6-3-7-20-11-17-10-18-20/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,19,21).
What are the key properties of N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide?
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 316.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 131930153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).