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

C26H22N4O3S — CID 2411257

IUPAC4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2-c2cccnc2)cc1
InChIInChI=1S/C26H22N4O3S/c1-3-32-21-9-7-20(8-10-21)30-25(18-5-4-12-27-15-18)28-29-26(30)34-16-19-14-24(31)33-23-13-17(2)6-11-22(19)23/h4-15H,3,16H2,1-2H3
InChIKeySGBQLXNXNADYMJ-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.44
Rot. Bonds7

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

4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 2411257) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
PubChem CID2411257
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2-c2cccnc2)cc1
InChIInChI=1S/C26H22N4O3S/c1-3-32-21-9-7-20(8-10-21)30-25(18-5-4-12-27-15-18)28-29-26(30)34-16-19-14-24(31)33-23-13-17(2)6-11-22(19)23/h4-15H,3,16H2,1-2H3
InChIKeySGBQLXNXNADYMJ-UHFFFAOYSA-N
XLogP5.44
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-(((4-(4-Ethoxy-PH)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)ME)benzonitrile
CID 662145
2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
3-[4-(2-Methoxy-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid ethyl ester
CID 651394
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
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569
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
N-(4-ethoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1220734
2-((4-(4-ethoxyphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1155035
2-[4-(4-Methoxy-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 648378
methyl ({4-allyl-5-[(8-quinolinyloxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetate
CID 1051370

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 2411257) is 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2-c2cccnc2)cc1.
What is the InChIKey of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is SGBQLXNXNADYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-3-32-21-9-7-20(8-10-21)30-25(18-5-4-12-27-15-18)28-29-26(30)34-16-19-14-24(31)33-23-13-17(2)6-11-22(19)23/h4-15H,3,16H2,1-2H3.
What are the key properties of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 470.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 2411257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).