5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid

C15H15N3O2S — CID 79228569

IUPAC5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2Cc3ccccc3S2)c1C1CC1
InChIInChI=1S/C15H15N3O2S/c19-15(20)13-14(9-5-6-9)18(17-16-13)8-11-7-10-3-1-2-4-12(10)21-11/h1-4,9,11H,5-8H2,(H,19,20)
InChIKeyPBMNPBIIBDIOMV-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.57
Rot. Bonds4

About 5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid

5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 79228569) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID79228569
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2Cc3ccccc3S2)c1C1CC1
InChIInChI=1S/C15H15N3O2S/c19-15(20)13-14(9-5-6-9)18(17-16-13)8-11-7-10-3-1-2-4-12(10)21-11/h1-4,9,11H,5-8H2,(H,19,20)
InChIKeyPBMNPBIIBDIOMV-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid (CID 79228569) is 5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CC2Cc3ccccc3S2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is PBMNPBIIBDIOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-15(20)13-14(9-5-6-9)18(17-16-13)8-11-7-10-3-1-2-4-12(10)21-11/h1-4,9,11H,5-8H2,(H,19,20).
What are the key properties of 5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid?
5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 79228569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).