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

C19H14ClN3O4S — CID 112786216

IUPAC4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one
SMILESCOc1ccc(Cl)cc1-c1nc(SCc2cc(=O)oc3cc(O)ccc23)n[nH]1
InChIInChI=1S/C19H14ClN3O4S/c1-26-15-5-2-11(20)7-14(15)18-21-19(23-22-18)28-9-10-6-17(25)27-16-8-12(24)3-4-13(10)16/h2-8,24H,9H2,1H3,(H,21,22,23)
InChIKeyDDFUJSIWRBAWOH-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.24
Rot. Bonds5

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

4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one (PubChem CID 112786216) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one
PubChem CID112786216
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one
SMILESCOc1ccc(Cl)cc1-c1nc(SCc2cc(=O)oc3cc(O)ccc23)n[nH]1
InChIInChI=1S/C19H14ClN3O4S/c1-26-15-5-2-11(20)7-14(15)18-21-19(23-22-18)28-9-10-6-17(25)27-16-8-12(24)3-4-13(10)16/h2-8,24H,9H2,1H3,(H,21,22,23)
InChIKeyDDFUJSIWRBAWOH-UHFFFAOYSA-N
XLogP4.24
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.24
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

2-[[5-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136271317
2-[[5-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136494177
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-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 5704437
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
3-[[4-Amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxychromen-2-one
CID 177658077
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one (CID 112786216) is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one is COc1ccc(Cl)cc1-c1nc(SCc2cc(=O)oc3cc(O)ccc23)n[nH]1.
What is the InChIKey of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
The InChIKey is DDFUJSIWRBAWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c1-26-15-5-2-11(20)7-14(15)18-21-19(23-22-18)28-9-10-6-17(25)27-16-8-12(24)3-4-13(10)16/h2-8,24H,9H2,1H3,(H,21,22,23).
What are the key properties of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one has a molecular weight of 415.86 g/mol, XLogP of 4.24, 5 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]-7-hydroxychromen-2-one is sourced from PubChem (CID 112786216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).