6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

C22H21N3O2S — CID 7815216

IUPAC6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(-c4ccccc4C)n3C)c2cc1C
InChIInChI=1S/C22H21N3O2S/c1-13-7-5-6-8-17(13)21-23-24-22(25(21)4)28-12-16-11-20(26)27-19-10-15(3)14(2)9-18(16)19/h5-11H,12H2,1-4H3
InChIKeyHVBTXEWLXHTLLQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.81
Rot. Bonds4

About 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 7815216) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
PubChem CID7815216
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(-c4ccccc4C)n3C)c2cc1C
InChIInChI=1S/C22H21N3O2S/c1-13-7-5-6-8-17(13)21-23-24-22(25(21)4)28-12-16-11-20(26)27-19-10-15(3)14(2)9-18(16)19/h5-11H,12H2,1-4H3
InChIKeyHVBTXEWLXHTLLQ-UHFFFAOYSA-N
XLogP4.81
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one with MolForge

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Related Compounds

7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 30194935
6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7360205
1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 4819798
6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7816366
4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815503
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 29388495
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815255
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3380296
6-chloro-7-methyl-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41424832
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 7815216) is 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(-c4ccccc4C)n3C)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is HVBTXEWLXHTLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-13-7-5-6-8-17(13)21-23-24-22(25(21)4)28-12-16-11-20(26)27-19-10-15(3)14(2)9-18(16)19/h5-11H,12H2,1-4H3.
What are the key properties of 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 391.50 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7815216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).