(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid

C20H19N3O5S — CID 124661994

IUPAC(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1
InChIInChI=1S/C20H19N3O5S/c1-26-14-6-4-12(5-7-14)8-17(19(24)25)29-20-21-18(22-23-20)13-9-15(27-2)11-16(10-13)28-3/h4-11H,1-3H3,(H,24,25)(H,21,22,23)/b17-8-
InChIKeyKKKQLNUIKUMNLT-IUXPMGMMSA-N
MW413.46 g/mol
LogP3.72
Rot. Bonds8

About (Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid

(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 124661994) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is (Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID124661994
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1
InChIInChI=1S/C20H19N3O5S/c1-26-14-6-4-12(5-7-14)8-17(19(24)25)29-20-21-18(22-23-20)13-9-15(27-2)11-16(10-13)28-3/h4-11H,1-3H3,(H,24,25)(H,21,22,23)/b17-8-
InChIKeyKKKQLNUIKUMNLT-IUXPMGMMSA-N
XLogP3.72
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 936473
3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 933873
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 133150143
(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124662118
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
(Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate
CID 8705985
1-[[5-(3-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610604
(E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid
CID 6413433
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54725599
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662139

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid (CID 124661994) is (Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is KKKQLNUIKUMNLT-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-26-14-6-4-12(5-7-14)8-17(19(24)25)29-20-21-18(22-23-20)13-9-15(27-2)11-16(10-13)28-3/h4-11H,1-3H3,(H,24,25)(H,21,22,23)/b17-8-.
What are the key properties of (Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid?
(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 413.46 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 124661994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).