4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one

C24H17FN4O3S — CID 2105962

IUPAC4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C24H17FN4O3S/c1-31-17-8-9-18-16(11-22(30)32-21(18)12-17)14-33-24-28-27-23(15-5-4-10-26-13-15)29(24)20-7-3-2-6-19(20)25/h2-13H,14H2,1H3
InChIKeyWZGSSWNJJBWYDH-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.88
Rot. Bonds6

About 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one

4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 2105962) has the molecular formula C24H17FN4O3S and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID2105962
Molecular FormulaC24H17FN4O3S
Molecular Weight460.49 g/mol
Exact Mass460.10
IUPAC Name4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C24H17FN4O3S/c1-31-17-8-9-18-16(11-22(30)32-21(18)12-17)14-33-24-28-27-23(15-5-4-10-26-13-15)29(24)20-7-3-2-6-19(20)25/h2-13H,14H2,1H3
InChIKeyWZGSSWNJJBWYDH-UHFFFAOYSA-N
XLogP4.88
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(((4-(2,4-Dimethylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-2-oxo-2H-chromen-7-yl)acetamide
CID 2465256
1-[[4-(2-Propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2472287
4-[[4-(4-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4243094
3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-2H-chromen-2-one
CID 6602870
4-[[4-(4-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2411257
[4-(3,5-Dimethoxy-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid methyl ester
CID 655140
US10058550, Example 373.0
CID 122702018
3-(5-(Cinnamylthio)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-YL)pyridine
CID 1860596
[(2R,3R,4S,5R,6S)-3,4,5-triacetoxy-6-[[4-[(E)-(4-methoxyphenyl)methyleneamino]-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]tetrahydropyran-2-yl]methyl acetate
CID 16079880
4-[3-[4-[(5,6-Diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]triazol-1-yl]propoxy]chromen-2-one
CID 145951796
7-[3-[4-[(5,6-Diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]triazol-1-yl]propoxy]chromen-2-one
CID 145953126
3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one
CID 3241813

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (CID 2105962) is 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is WZGSSWNJJBWYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3S/c1-31-17-8-9-18-16(11-22(30)32-21(18)12-17)14-33-24-28-27-23(15-5-4-10-26-13-15)29(24)20-7-3-2-6-19(20)25/h2-13H,14H2,1H3.
What are the key properties of 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 460.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 2105962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).