4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one

C21H18ClN3O4S — CID 112786229

IUPAC4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3n[nH]c(-c4cc(Cl)ccc4OC)n3)cc(=O)oc2cc1O
InChIInChI=1S/C21H18ClN3O4S/c1-3-11-6-14-12(7-19(27)29-18(14)9-16(11)26)10-30-21-23-20(24-25-21)15-8-13(22)4-5-17(15)28-2/h4-9,26H,3,10H2,1-2H3,(H,23,24,25)
InChIKeyIKZKWEFENDKAEJ-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.80
Rot. Bonds6

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

4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one (PubChem CID 112786229) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
PubChem CID112786229
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3n[nH]c(-c4cc(Cl)ccc4OC)n3)cc(=O)oc2cc1O
InChIInChI=1S/C21H18ClN3O4S/c1-3-11-6-14-12(7-19(27)29-18(14)9-16(11)26)10-30-21-23-20(24-25-21)15-8-13(22)4-5-17(15)28-2/h4-9,26H,3,10H2,1-2H3,(H,23,24,25)
InChIKeyIKZKWEFENDKAEJ-UHFFFAOYSA-N
XLogP4.80
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(3-((5-(4-Fluorophenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)-4-methyl-2h-chromen-2-one
CID 177866688
7-(3-((5-(3-Fluorophenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)-4-methyl-2h-chromen-2-one
CID 177866689
4-Methyl-7-(3-((5-(4-(trifluoromethyl)phenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)-2h-chromen-2-one
CID 177866750
7-hydroxy-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 5704438
7-Hydroxy-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 5996385
6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate
CID 139066913
3-(4-(3-((5-(3-Chlorophenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)benzylidene)-6-methoxybenzofuran-2(3h)-one
CID 176456707
(e)-3-(4-(3-((5-(3-Chlorophenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)benzylidene)-6-methoxybenzofuran-2(3h)-one
CID 176456708
4-Methyl-7-(3-((5-phenyl-4h-1,2,4-triazol-3-yl)thio)propoxy)-2h-chromen-2-one
CID 177866675
7-(3-((5-(3-Methoxyphenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)-4-methyl-2h-chromen-2-one
CID 177866717
6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7398486
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 7770422

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one (CID 112786229) is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CSc3n[nH]c(-c4cc(Cl)ccc4OC)n3)cc(=O)oc2cc1O.
What is the InChIKey of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is IKZKWEFENDKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-3-11-6-14-12(7-19(27)29-18(14)9-16(11)26)10-30-21-23-20(24-25-21)15-8-13(22)4-5-17(15)28-2/h4-9,26H,3,10H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 443.91 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 112786229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).