7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

C13H11N3O3S — CID 7866692

IUPAC7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESCn1cnnc1SCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C13H11N3O3S/c1-16-7-14-15-13(16)20-6-8-4-12(18)19-11-5-9(17)2-3-10(8)11/h2-5,7,17H,6H2,1H3
InChIKeyRUCAXZVFWULBCE-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.92
Rot. Bonds3

About 7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (PubChem CID 7866692) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
PubChem CID7866692
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESCn1cnnc1SCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C13H11N3O3S/c1-16-7-14-15-13(16)20-6-8-4-12(18)19-11-5-9(17)2-3-10(8)11/h2-5,7,17H,6H2,1H3
InChIKeyRUCAXZVFWULBCE-UHFFFAOYSA-N
XLogP1.92
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407736
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 8916701
7-hydroxy-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 40550075
7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one
CID 7877079
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 7876388
4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 138993163
4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 43249764
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
CID 101379985
7-ethyl-4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 18132864
7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7262981

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (CID 7866692) is 7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is Cn1cnnc1SCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is RUCAXZVFWULBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-16-7-14-15-13(16)20-6-8-4-12(18)19-11-5-9(17)2-3-10(8)11/h2-5,7,17H,6H2,1H3.
What are the key properties of 7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 289.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7866692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).