(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate

C17H12FN5O2S — CID 167776259

IUPAC(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate
SMILESO=C(OCc1nc(-c2cccs2)n[nH]1)c1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C17H12FN5O2S/c18-12-3-1-4-13(7-12)23-9-11(8-19-23)17(24)25-10-15-20-16(22-21-15)14-5-2-6-26-14/h1-9H,10H2,(H,20,21,22)
InChIKeyBJQRZEUEHNNUCM-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.21
Rot. Bonds5

About (3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate

(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 167776259) has the molecular formula C17H12FN5O2S and a molecular weight of 369.38 g/mol. Its IUPAC name is (3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate
PubChem CID167776259
Molecular FormulaC17H12FN5O2S
Molecular Weight369.38 g/mol
Exact Mass369.07
IUPAC Name(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate
SMILESO=C(OCc1nc(-c2cccs2)n[nH]1)c1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C17H12FN5O2S/c18-12-3-1-4-13(7-12)23-9-11(8-19-23)17(24)25-10-15-20-16(22-21-15)14-5-2-6-26-14/h1-9H,10H2,(H,20,21,22)
InChIKeyBJQRZEUEHNNUCM-UHFFFAOYSA-N
XLogP3.21
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of (3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate (CID 167776259) is (3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for (3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for (3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate is O=C(OCc1nc(-c2cccs2)n[nH]1)c1cnn(-c2cccc(F)c2)c1.
What is the InChIKey of (3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is BJQRZEUEHNNUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O2S/c18-12-3-1-4-13(7-12)23-9-11(8-19-23)17(24)25-10-15-20-16(22-21-15)14-5-2-6-26-14/h1-9H,10H2,(H,20,21,22).
What are the key properties of (3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate?
(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 167776259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).