3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C18H15N3O4S — CID 4887327

IUPAC3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCC(=O)c1ccc(-c2ccc(C=C(Sc3n[nH]c(C)n3)C(=O)O)o2)cc1
InChIInChI=1S/C18H15N3O4S/c1-10(22)12-3-5-13(6-4-12)15-8-7-14(25-15)9-16(17(23)24)26-18-19-11(2)20-21-18/h3-9H,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyZJTDNRKDJAKASB-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.79
Rot. Bonds6

About 3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 4887327) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID4887327
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCC(=O)c1ccc(-c2ccc(C=C(Sc3n[nH]c(C)n3)C(=O)O)o2)cc1
InChIInChI=1S/C18H15N3O4S/c1-10(22)12-3-5-13(6-4-12)15-8-7-14(25-15)9-16(17(23)24)26-18-19-11(2)20-21-18/h3-9H,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyZJTDNRKDJAKASB-UHFFFAOYSA-N
XLogP3.79
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.79
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-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126200819
3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 933873
(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid
CID 8706008
(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 936473
(Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 5422053
1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone
CID 50884928
1-[4-(5-methylfuran-2-yl)phenyl]ethanone
CID 5167325
(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706273
3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 3804326
3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 2951942
(Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124658323
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54725599

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 4887327) is 3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is CC(=O)c1ccc(-c2ccc(C=C(Sc3n[nH]c(C)n3)C(=O)O)o2)cc1.
What is the InChIKey of 3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is ZJTDNRKDJAKASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-10(22)12-3-5-13(6-4-12)15-8-7-14(25-15)9-16(17(23)24)26-18-19-11(2)20-21-18/h3-9H,1-2H3,(H,23,24)(H,19,20,21).
What are the key properties of 3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 369.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 4887327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).