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

C15H16BrN3O4S — CID 124662100

IUPAC(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCCc1nc(S/C(=C\c2cc(Br)c(OC)c(OC)c2)C(=O)O)n[nH]1
InChIInChI=1S/C15H16BrN3O4S/c1-4-12-17-15(19-18-12)24-11(14(20)21)7-8-5-9(16)13(23-3)10(6-8)22-2/h5-7H,4H2,1-3H3,(H,20,21)(H,17,18,19)/b11-7-
InChIKeyCOPJGRDNJZNCBP-XFFZJAGNSA-N
MW414.28 g/mol
LogP3.36
Rot. Bonds7

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

(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 124662100) has the molecular formula C15H16BrN3O4S and a molecular weight of 414.28 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID124662100
Molecular FormulaC15H16BrN3O4S
Molecular Weight414.28 g/mol
Exact Mass413.00
IUPAC Name(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCCc1nc(S/C(=C\c2cc(Br)c(OC)c(OC)c2)C(=O)O)n[nH]1
InChIInChI=1S/C15H16BrN3O4S/c1-4-12-17-15(19-18-12)24-11(14(20)21)7-8-5-9(16)13(23-3)10(6-8)22-2/h5-7H,4H2,1-3H3,(H,20,21)(H,17,18,19)/b11-7-
InChIKeyCOPJGRDNJZNCBP-XFFZJAGNSA-N
XLogP3.36
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662139
4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54715504
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54725599
4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate
CID 54715494
(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 936473
2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate
CID 54715499
3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 1382108
(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126196359
(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 124661994
(Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662033
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54716105
(Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662145

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 124662100) is (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is CCc1nc(S/C(=C\c2cc(Br)c(OC)c(OC)c2)C(=O)O)n[nH]1.
What is the InChIKey of (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is COPJGRDNJZNCBP-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H16BrN3O4S/c1-4-12-17-15(19-18-12)24-11(14(20)21)7-8-5-9(16)13(23-3)10(6-8)22-2/h5-7H,4H2,1-3H3,(H,20,21)(H,17,18,19)/b11-7-.
What are the key properties of (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 414.28 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 124662100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).