5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid

C13H15N3O2S — CID 62055273

IUPAC5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1ccc(Cn2nnc(C(=O)O)c2C2CC2)s1
InChIInChI=1S/C13H15N3O2S/c1-2-9-5-6-10(19-9)7-16-12(8-3-4-8)11(13(17)18)14-15-16/h5-6,8H,2-4,7H2,1H3,(H,17,18)
InChIKeyPJHFRXNMFQKUBS-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.53
Rot. Bonds5

About 5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid

5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62055273) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID62055273
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1ccc(Cn2nnc(C(=O)O)c2C2CC2)s1
InChIInChI=1S/C13H15N3O2S/c1-2-9-5-6-10(19-9)7-16-12(8-3-4-8)11(13(17)18)14-15-16/h5-6,8H,2-4,7H2,1H3,(H,17,18)
InChIKeyPJHFRXNMFQKUBS-UHFFFAOYSA-N
XLogP2.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid (CID 62055273) is 5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid is CCc1ccc(Cn2nnc(C(=O)O)c2C2CC2)s1.
What is the InChIKey of 5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is PJHFRXNMFQKUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-9-5-6-10(19-9)7-16-12(8-3-4-8)11(13(17)18)14-15-16/h5-6,8H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62055273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).