3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C12H13N3O2S — CID 76918356

IUPAC3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1nc(C)n(Cc2ccc(C=CC(=O)O)s2)n1
InChIInChI=1S/C12H13N3O2S/c1-8-13-9(2)15(14-8)7-11-4-3-10(18-11)5-6-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyUPKOJCLNWZEVBS-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.10
Rot. Bonds4

About 3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76918356) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76918356
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1nc(C)n(Cc2ccc(C=CC(=O)O)s2)n1
InChIInChI=1S/C12H13N3O2S/c1-8-13-9(2)15(14-8)7-11-4-3-10(18-11)5-6-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyUPKOJCLNWZEVBS-UHFFFAOYSA-N
XLogP2.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63378221
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 55127568
3-[5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77120122
(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid
CID 62341542
3-[5-(propylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918385
3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid
CID 76918453
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917766
3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918545
(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 82750265
3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77052022

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 76918356) is 3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is Cc1nc(C)n(Cc2ccc(C=CC(=O)O)s2)n1.
What is the InChIKey of 3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is UPKOJCLNWZEVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-13-9(2)15(14-8)7-11-4-3-10(18-11)5-6-12(16)17/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76918356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).