4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

C22H19N3O3S — CID 40584492

IUPAC4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3nnc(C4CC4)n3-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C22H19N3O3S/c1-13-18(26)10-9-17-15(11-19(27)28-20(13)17)12-29-22-24-23-21(14-7-8-14)25(22)16-5-3-2-4-6-16/h2-6,9-11,14,26H,7-8,12H2,1H3
InChIKeyFNUOVWNJYWKOBJ-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.56
Rot. Bonds5

About 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 40584492) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID40584492
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3nnc(C4CC4)n3-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C22H19N3O3S/c1-13-18(26)10-9-17-15(11-19(27)28-20(13)17)12-29-22-24-23-21(14-7-8-14)25(22)16-5-3-2-4-6-16/h2-6,9-11,14,26H,7-8,12H2,1H3
InChIKeyFNUOVWNJYWKOBJ-UHFFFAOYSA-N
XLogP4.56
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.56
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

4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18231126
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31177480
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7989077
1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775662
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 30179762
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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18226247
7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 31158184
3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924
4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18139034
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (CID 40584492) is 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CSc3nnc(C4CC4)n3-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is FNUOVWNJYWKOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-13-18(26)10-9-17-15(11-19(27)28-20(13)17)12-29-22-24-23-21(14-7-8-14)25(22)16-5-3-2-4-6-16/h2-6,9-11,14,26H,7-8,12H2,1H3.
What are the key properties of 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 405.48 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 40584492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).