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

C12H10BrN3O2S — CID 933873

IUPAC3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(SC(=Cc2ccc(Br)cc2)C(=O)O)n[nH]1
InChIInChI=1S/C12H10BrN3O2S/c1-7-14-12(16-15-7)19-10(11(17)18)6-8-2-4-9(13)5-3-8/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyCSKOBJIXIVDCHG-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.09
Rot. Bonds4

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

3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 933873) has the molecular formula C12H10BrN3O2S and a molecular weight of 340.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID933873
Molecular FormulaC12H10BrN3O2S
Molecular Weight340.20 g/mol
Exact Mass338.97
IUPAC Name3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(SC(=Cc2ccc(Br)cc2)C(=O)O)n[nH]1
InChIInChI=1S/C12H10BrN3O2S/c1-7-14-12(16-15-7)19-10(11(17)18)6-8-2-4-9(13)5-3-8/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyCSKOBJIXIVDCHG-UHFFFAOYSA-N
XLogP3.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 1382108
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54725599
(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124662118
(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 124661994
3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 4887327
(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
(Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126195077
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
(Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126196821
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126198520

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 933873) is 3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is Cc1nc(SC(=Cc2ccc(Br)cc2)C(=O)O)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is CSKOBJIXIVDCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2S/c1-7-14-12(16-15-7)19-10(11(17)18)6-8-2-4-9(13)5-3-8/h2-6H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 340.20 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 933873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).