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

C16H17N3O3 — CID 53320472

IUPAC4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCn3cncn3)ccc12
InChIInChI=1S/C16H17N3O3/c1-12-8-16(20)22-15-9-13(4-5-14(12)15)21-7-3-2-6-19-11-17-10-18-19/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyKPHKIPNDVJAQJG-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.55
Rot. Bonds6

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

4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one (PubChem CID 53320472) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one
PubChem CID53320472
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCn3cncn3)ccc12
InChIInChI=1S/C16H17N3O3/c1-12-8-16(20)22-15-9-13(4-5-14(12)15)21-7-3-2-6-19-11-17-10-18-19/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyKPHKIPNDVJAQJG-UHFFFAOYSA-N
XLogP2.55
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.55
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-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one
CID 53320470
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
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
6-butoxy-4-methylchromen-2-one
CID 91726871
4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one
CID 155561921
6-decoxy-4-methylchromen-2-one
CID 3818631

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one (CID 53320472) is 4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCCCCn3cncn3)ccc12.
What is the InChIKey of 4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one?
The InChIKey is KPHKIPNDVJAQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-12-8-16(20)22-15-9-13(4-5-14(12)15)21-7-3-2-6-19-11-17-10-18-19/h4-5,8-11H,2-3,6-7H2,1H3.
What are the key properties of 4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one?
4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one has a molecular weight of 299.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one is sourced from PubChem (CID 53320472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).