(2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide

C12H12N6O4S — CID 95765280

IUPAC(2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H12N6O4S/c19-10(15-12-13-6-14-16-12)7-2-1-5-17(7)11(20)8-3-4-9(23-8)18(21)22/h3-4,6-7H,1-2,5H2,(H2,13,14,15,16,19)/t7-/m0/s1
InChIKeyCRNAKOPZOPLBDT-ZETCQYMHSA-N
MW336.33 g/mol
LogP1.02
Rot. Bonds4

About (2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 95765280) has the molecular formula C12H12N6O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is (2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID95765280
Molecular FormulaC12H12N6O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name(2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H12N6O4S/c19-10(15-12-13-6-14-16-12)7-2-1-5-17(7)11(20)8-3-4-9(23-8)18(21)22/h3-4,6-7H,1-2,5H2,(H2,13,14,15,16,19)/t7-/m0/s1
InChIKeyCRNAKOPZOPLBDT-ZETCQYMHSA-N
XLogP1.02
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119445780
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120656988
(2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
CID 30864434
N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119527887
N-(1-aminohexan-2-yl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 119665699
(5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256853
1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
CID 47390330
[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119395700
(3R)-1-(thiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)piperidine-3-carboxamide
CID 30864097
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120808177
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66202829

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide (CID 95765280) is (2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1ncn[nH]1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is CRNAKOPZOPLBDT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12N6O4S/c19-10(15-12-13-6-14-16-12)7-2-1-5-17(7)11(20)8-3-4-9(23-8)18(21)22/h3-4,6-7H,1-2,5H2,(H2,13,14,15,16,19)/t7-/m0/s1.
What are the key properties of (2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 336.33 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95765280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).