4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one

C17H19N3O3 — CID 53320470

IUPAC4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCCn3cncn3)ccc12
InChIInChI=1S/C17H19N3O3/c1-13-9-17(21)23-16-10-14(5-6-15(13)16)22-8-4-2-3-7-20-12-18-11-19-20/h5-6,9-12H,2-4,7-8H2,1H3
InChIKeyOGVUCONOCCHEPK-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.94
Rot. Bonds7

About 4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one

4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one (PubChem CID 53320470) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one
PubChem CID53320470
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCCn3cncn3)ccc12
InChIInChI=1S/C17H19N3O3/c1-13-9-17(21)23-16-10-14(5-6-15(13)16)22-8-4-2-3-7-20-12-18-11-19-20/h5-6,9-12H,2-4,7-8H2,1H3
InChIKeyOGVUCONOCCHEPK-UHFFFAOYSA-N
XLogP2.94
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one
CID 53320472
7-(2-imidazol-1-ylethoxy)-4-methylchromen-2-one
CID 3074198
[4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate
CID 141249896
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one
CID 3074200
7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
CID 89150777
3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
CID 166523791
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
6-decoxy-4-methylchromen-2-one
CID 3818631
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one
CID 71681363
6-butoxy-4-methylchromen-2-one
CID 91726871

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one (CID 53320470) is 4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCCCCCn3cncn3)ccc12.
What is the InChIKey of 4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one?
The InChIKey is OGVUCONOCCHEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-13-9-17(21)23-16-10-14(5-6-15(13)16)22-8-4-2-3-7-20-12-18-11-19-20/h5-6,9-12H,2-4,7-8H2,1H3.
What are the key properties of 4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one?
4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one has a molecular weight of 313.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one is sourced from PubChem (CID 53320470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).