2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid

C16H14N4O3S — CID 166402862

IUPAC2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(C(=O)N3CCC(c4ncn[nH]4)C3)cc12
InChIInChI=1S/C16H14N4O3S/c21-15(20-5-4-9(7-20)14-17-8-18-19-14)13-6-11-10(16(22)23)2-1-3-12(11)24-13/h1-3,6,8-9H,4-5,7H2,(H,22,23)(H,17,18,19)
InChIKeyZJEITBTVAUZYSO-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.35
Rot. Bonds3

About 2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid

2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid (PubChem CID 166402862) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
PubChem CID166402862
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(C(=O)N3CCC(c4ncn[nH]4)C3)cc12
InChIInChI=1S/C16H14N4O3S/c21-15(20-5-4-9(7-20)14-17-8-18-19-14)13-6-11-10(16(22)23)2-1-3-12(11)24-13/h1-3,6,8-9H,4-5,7H2,(H,22,23)(H,17,18,19)
InChIKeyZJEITBTVAUZYSO-UHFFFAOYSA-N
XLogP2.35
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
CID 167758086
(2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 126819382
1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124990304
(3R)-1-(4-fluoro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 51888649
6-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99947738
(1-hydroxycyclohexyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128894652
[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 95789013
[5-(5-methylfuran-2-yl)thiophen-2-yl]-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75501573
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
[4-(4-fluorophenyl)-1-benzothiophen-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 129160685
3,4-dimethyl-7-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 128894649
1-(dibenzothiophen-4-ylmethyl)-4-(1H-1,2,4-triazol-5-yl)piperidine
CID 131893219

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid (CID 166402862) is 2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2sc(C(=O)N3CCC(c4ncn[nH]4)C3)cc12.
What is the InChIKey of 2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is ZJEITBTVAUZYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-15(20-5-4-9(7-20)14-17-8-18-19-14)13-6-11-10(16(22)23)2-1-3-12(11)24-13/h1-3,6,8-9H,4-5,7H2,(H,22,23)(H,17,18,19).
What are the key properties of 2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid?
2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 166402862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).