1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid

C15H12FN3O2S — CID 94946349

IUPAC1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(F)c2)c1Cc1cccs1
InChIInChI=1S/C15H12FN3O2S/c16-11-4-1-3-10(7-11)9-19-13(8-12-5-2-6-22-12)14(15(20)21)17-18-19/h1-7H,8-9H2,(H,20,21)
InChIKeySJQYNQQRMMXXHV-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.82
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid

1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 94946349) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID94946349
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(F)c2)c1Cc1cccs1
InChIInChI=1S/C15H12FN3O2S/c16-11-4-1-3-10(7-11)9-19-13(8-12-5-2-6-22-12)14(15(20)21)17-18-19/h1-7H,8-9H2,(H,20,21)
InChIKeySJQYNQQRMMXXHV-UHFFFAOYSA-N
XLogP2.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (CID 94946349) is 1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cccc(F)c2)c1Cc1cccs1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is SJQYNQQRMMXXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c16-11-4-1-3-10(7-11)9-19-13(8-12-5-2-6-22-12)14(15(20)21)17-18-19/h1-7H,8-9H2,(H,20,21).
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94946349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).