1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one

C21H14N4O2S — CID 4823316

IUPAC1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
SMILESO=c1cc(CSc2n[nH]c(-c3ccncc3)n2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H14N4O2S/c26-18-11-15(19-16-4-2-1-3-13(16)5-6-17(19)27-18)12-28-21-23-20(24-25-21)14-7-9-22-10-8-14/h1-11H,12H2,(H,23,24,25)
InChIKeyZTJPBLDBKXBGOX-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.42
Rot. Bonds4

About 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one

1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 4823316) has the molecular formula C21H14N4O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID4823316
Molecular FormulaC21H14N4O2S
Molecular Weight386.44 g/mol
Exact Mass386.08
IUPAC Name1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
SMILESO=c1cc(CSc2n[nH]c(-c3ccncc3)n2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H14N4O2S/c26-18-11-15(19-16-4-2-1-3-13(16)5-6-17(19)27-18)12-28-21-23-20(24-25-21)14-7-9-22-10-8-14/h1-11H,12H2,(H,23,24,25)
InChIKeyZTJPBLDBKXBGOX-UHFFFAOYSA-N
XLogP4.42
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one with MolForge

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Related Compounds

1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7818101
7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7723371
1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633321
4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 2223773
2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135435235
1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2669083
1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7484690
2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 6539727
1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one
CID 4821582
6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7398486
1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 9103245
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 112782015

Frequently Asked Questions

What is the IUPAC name of 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one (CID 4823316) is 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one is O=c1cc(CSc2n[nH]c(-c3ccncc3)n2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is ZTJPBLDBKXBGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S/c26-18-11-15(19-16-4-2-1-3-13(16)5-6-17(19)27-18)12-28-21-23-20(24-25-21)14-7-9-22-10-8-14/h1-11H,12H2,(H,23,24,25).
What are the key properties of 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one?
1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 386.44 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 4823316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).