1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one

C21H16N4O2S — CID 2587056

IUPAC1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
SMILESCc1cc(C)n2nc(SCc3cc(=O)oc4ccc5ccccc5c34)nc2n1
InChIInChI=1S/C21H16N4O2S/c1-12-9-13(2)25-20(22-12)23-21(24-25)28-11-15-10-18(26)27-17-8-7-14-5-3-4-6-16(14)19(15)17/h3-10H,11H2,1-2H3
InChIKeySLSZAFOYSVDWSD-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.29
Rot. Bonds3

About 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one

1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 2587056) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID2587056
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
SMILESCc1cc(C)n2nc(SCc3cc(=O)oc4ccc5ccccc5c34)nc2n1
InChIInChI=1S/C21H16N4O2S/c1-12-9-13(2)25-20(22-12)23-21(24-25)28-11-15-10-18(26)27-17-8-7-14-5-3-4-6-16(14)19(15)17/h3-10H,11H2,1-2H3
InChIKeySLSZAFOYSVDWSD-UHFFFAOYSA-N
XLogP4.29
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2457390
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 2094420
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2478771
1-[3-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 2484532
1-[[5-Methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2543818
1-(([1,2,4]Triazolo[4,3-a]pyridin-3-ylthio)methyl)-3H-benzo[f]chromen-3-one
CID 2622592
4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one
CID 164618317
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-6-methylchromen-4-one
CID 72204099
4-[[5-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[h]chromen-2-one
CID 72204671
4-[[5-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxy-5-methylchromen-2-one
CID 72204674
4-[[7-[1-[2-(Dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride
CID 171357367
5-Methyl-2-(naphthalen-1-ylmethylsulfanyl)-7-(2,4,6-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 177642652

Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one (CID 2587056) is 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one is Cc1cc(C)n2nc(SCc3cc(=O)oc4ccc5ccccc5c34)nc2n1.
What is the InChIKey of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is SLSZAFOYSVDWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-12-9-13(2)25-20(22-12)23-21(24-25)28-11-15-10-18(26)27-17-8-7-14-5-3-4-6-16(14)19(15)17/h3-10H,11H2,1-2H3.
What are the key properties of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 388.45 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 2587056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).