4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one

C24H23N3O2S — CID 7989077

IUPAC4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nnc(C4CC4)n3Cc3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C24H23N3O2S/c1-15-8-11-20-19(12-21(28)29-22(20)16(15)2)14-30-24-26-25-23(18-9-10-18)27(24)13-17-6-4-3-5-7-17/h3-8,11-12,18H,9-10,13-14H2,1-2H3
InChIKeyMSBKGVSEQKVJEQ-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.22
Rot. Bonds6

About 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 7989077) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID7989077
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nnc(C4CC4)n3Cc3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C24H23N3O2S/c1-15-8-11-20-19(12-21(28)29-22(20)16(15)2)14-30-24-26-25-23(18-9-10-18)27(24)13-17-6-4-3-5-7-17/h3-8,11-12,18H,9-10,13-14H2,1-2H3
InChIKeyMSBKGVSEQKVJEQ-UHFFFAOYSA-N
XLogP5.22
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one with MolForge

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Related Compounds

4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 40584492
4-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4283685
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31415871
4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18231126
4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3582307
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112782028
7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
CID 2612746
1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432599
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 4814265
4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 40972049
4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3376016

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 7989077) is 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CSc3nnc(C4CC4)n3Cc3ccccc3)cc(=O)oc2c1C.
What is the InChIKey of 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is MSBKGVSEQKVJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-8-11-20-19(12-21(28)29-22(20)16(15)2)14-30-24-26-25-23(18-9-10-18)27(24)13-17-6-4-3-5-7-17/h3-8,11-12,18H,9-10,13-14H2,1-2H3.
What are the key properties of 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 417.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 7989077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).