4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one

C16H17N3O3 — CID 139049410

IUPAC4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one
SMILESCC(C)c1ccc2oc(=O)cc(Cn3ncc(CO)n3)c2c1
InChIInChI=1S/C16H17N3O3/c1-10(2)11-3-4-15-14(5-11)12(6-16(21)22-15)8-19-17-7-13(9-20)18-19/h3-7,10,20H,8-9H2,1-2H3
InChIKeyZLLTUDFIJPXAOA-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.05
Rot. Bonds4

About 4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one

4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one (PubChem CID 139049410) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one
PubChem CID139049410
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one
SMILESCC(C)c1ccc2oc(=O)cc(Cn3ncc(CO)n3)c2c1
InChIInChI=1S/C16H17N3O3/c1-10(2)11-3-4-15-14(5-11)12(6-16(21)22-15)8-19-17-7-13(9-20)18-19/h3-7,10,20H,8-9H2,1-2H3
InChIKeyZLLTUDFIJPXAOA-UHFFFAOYSA-N
XLogP2.05
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one
CID 4893279
4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one
CID 7645882
2-chloro-N-[(2-oxo-6-propan-2-ylchromen-4-yl)methyl]-2-phenylacetamide
CID 110274494
(1R,9S)-11-[(2-oxo-6-propan-2-ylchromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982689
4-oxo-6-propan-2-ylchromene-2-carboxylic acid
CID 57348583
6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
CID 35209077
6,16-di(propan-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149873
6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one
CID 97036632
6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one
CID 4838551
potassium;hydride;3-methyl-5-propan-2-yl-1-benzofuran-2-sulfonic acid
CID 173019493
[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methanol
CID 82049017
2-amino-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid
CID 54097828

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one (CID 139049410) is 4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one is CC(C)c1ccc2oc(=O)cc(Cn3ncc(CO)n3)c2c1.
What is the InChIKey of 4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one?
The InChIKey is ZLLTUDFIJPXAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10(2)11-3-4-15-14(5-11)12(6-16(21)22-15)8-19-17-7-13(9-20)18-19/h3-7,10,20H,8-9H2,1-2H3.
What are the key properties of 4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one?
4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one has a molecular weight of 299.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 139049410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).