7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

C22H20N4O2S — CID 4814265

IUPAC7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESC=CCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1ccncc1
InChIInChI=1S/C22H20N4O2S/c1-4-11-26-21(16-7-9-23-10-8-16)24-25-22(26)29-13-17-12-19(27)28-20-15(3)14(2)5-6-18(17)20/h4-10,12H,1,11,13H2,2-3H3
InChIKeySJAJCIQVSOMQQE-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.54
Rot. Bonds6

About 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (PubChem CID 4814265) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
PubChem CID4814265
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESC=CCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1ccncc1
InChIInChI=1S/C22H20N4O2S/c1-4-11-26-21(16-7-9-23-10-8-16)24-25-22(26)29-13-17-12-19(27)28-20-15(3)14(2)5-6-18(17)20/h4-10,12H,1,11,13H2,2-3H3
InChIKeySJAJCIQVSOMQQE-UHFFFAOYSA-N
XLogP4.54
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112782028
4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 112784377
4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3376016
4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 7876388
7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 30400025
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7989077
4-[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 56734311
4-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4283685
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 4783034
7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
CID 2612746
4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3654323
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (CID 4814265) is 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is C=CCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1ccncc1.
What is the InChIKey of 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is SJAJCIQVSOMQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-4-11-26-21(16-7-9-23-10-8-16)24-25-22(26)29-13-17-12-19(27)28-20-15(3)14(2)5-6-18(17)20/h4-10,12H,1,11,13H2,2-3H3.
What are the key properties of 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 404.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 4814265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).