6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one

C14H13N3O2S — CID 7785053

IUPAC6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3ncn[nH]3)c2cc1C
InChIInChI=1S/C14H13N3O2S/c1-8-3-11-10(6-20-14-15-7-16-17-14)5-13(18)19-12(11)4-9(8)2/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyZYZCRRSSZLDEOB-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.82
Rot. Bonds3

About 6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one

6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one (PubChem CID 7785053) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one
PubChem CID7785053
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3ncn[nH]3)c2cc1C
InChIInChI=1S/C14H13N3O2S/c1-8-3-11-10(6-20-14-15-7-16-17-14)5-13(18)19-12(11)4-9(8)2/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyZYZCRRSSZLDEOB-UHFFFAOYSA-N
XLogP2.82
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 96568410
4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 40518431
4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 7420215
4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 97069657
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135486528
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135476403
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 29388495
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216
6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7826422
[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
CID 114484719
6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7224556
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815255

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one (CID 7785053) is 6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one is Cc1cc2oc(=O)cc(CSc3ncn[nH]3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one?
The InChIKey is ZYZCRRSSZLDEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-8-3-11-10(6-20-14-15-7-16-17-14)5-13(18)19-12(11)4-9(8)2/h3-5,7H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one?
6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one has a molecular weight of 287.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one is sourced from PubChem (CID 7785053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).