4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one

C26H22N4O3S — CID 112785511

IUPAC4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nnc(-c4ccncc4)n3Cc3ccccc3)cc(=O)oc2cc1O
InChIInChI=1S/C26H22N4O3S/c1-2-18-12-21-20(13-24(32)33-23(21)14-22(18)31)16-34-26-29-28-25(19-8-10-27-11-9-19)30(26)15-17-6-4-3-5-7-17/h3-14,31H,2,15-16H2,1H3
InChIKeyPNIKFTBOMMSWGW-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.06
Rot. Bonds7

About 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one

4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one (PubChem CID 112785511) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
PubChem CID112785511
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nnc(-c4ccncc4)n3Cc3ccccc3)cc(=O)oc2cc1O
InChIInChI=1S/C26H22N4O3S/c1-2-18-12-21-20(13-24(32)33-23(21)14-22(18)31)16-34-26-29-28-25(19-8-10-27-11-9-19)30(26)15-17-6-4-3-5-7-17/h3-14,31H,2,15-16H2,1H3
InChIKeyPNIKFTBOMMSWGW-UHFFFAOYSA-N
XLogP5.06
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one with MolForge

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Related Compounds

4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2472951
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 47094097
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 18282850
6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 46695763
6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16505702
6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407845
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31415871
1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2411049
1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633321
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one (CID 112785511) is 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CSc3nnc(-c4ccncc4)n3Cc3ccccc3)cc(=O)oc2cc1O.
What is the InChIKey of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is PNIKFTBOMMSWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-2-18-12-21-20(13-24(32)33-23(21)14-22(18)31)16-34-26-29-28-25(19-8-10-27-11-9-19)30(26)15-17-6-4-3-5-7-17/h3-14,31H,2,15-16H2,1H3.
What are the key properties of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 470.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 112785511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).