4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid

C11H9N3O3S — CID 91644145

IUPAC4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid
SMILESCn1nncc1/C=C/C(=O)c1csc(C(=O)O)c1
InChIInChI=1S/C11H9N3O3S/c1-14-8(5-12-13-14)2-3-9(15)7-4-10(11(16)17)18-6-7/h2-6H,1H3,(H,16,17)/b3-2+
InChIKeyAYRCLIRBUINZGQ-NSCUHMNNSA-N
MW263.28 g/mol
LogP1.47
Rot. Bonds4

About 4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid

4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid (PubChem CID 91644145) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid
PubChem CID91644145
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid
SMILESCn1nncc1/C=C/C(=O)c1csc(C(=O)O)c1
InChIInChI=1S/C11H9N3O3S/c1-14-8(5-12-13-14)2-3-9(15)7-4-10(11(16)17)18-6-7/h2-6H,1H3,(H,16,17)/b3-2+
InChIKeyAYRCLIRBUINZGQ-NSCUHMNNSA-N
XLogP1.47
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid
CID 86813330
4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid
CID 71878360
4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid
CID 71878359
4-(1,4-dimethylpyrazol-5-yl)thiophene-2-carboxylic acid
CID 144929998
4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 173490876
ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate
CID 75510870
3-methyltriazole-4-carbonyl chloride
CID 119095890
5-(3-methyltriazol-4-yl)pyridine-3-carboxylic acid
CID 114689446
(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one
CID 177284984
4-(3-methyltriazol-4-yl)benzoic acid
CID 59355010
(E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19543332
(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543518

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid (CID 91644145) is 4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid is Cn1nncc1/C=C/C(=O)c1csc(C(=O)O)c1.
What is the InChIKey of 4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
The InChIKey is AYRCLIRBUINZGQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-14-8(5-12-13-14)2-3-9(15)7-4-10(11(16)17)18-6-7/h2-6H,1H3,(H,16,17)/b3-2+.
What are the key properties of 4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid has a molecular weight of 263.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-methyltriazol-4-yl)prop-2-enoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91644145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).