5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide

C8H8N6O3 — CID 54883391

IUPAC5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H8N6O3/c15-8(9-3-6-10-4-11-13-6)5-1-2-7(12-5)14(16)17/h1-2,4,12H,3H2,(H,9,15)(H,10,11,13)
InChIKeyZINIMDYRBGXMEF-UHFFFAOYSA-N
MW236.19 g/mol
LogP-0.03
Rot. Bonds4

About 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide

5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide (PubChem CID 54883391) has the molecular formula C8H8N6O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
PubChem CID54883391
Molecular FormulaC8H8N6O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Name5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H8N6O3/c15-8(9-3-6-10-4-11-13-6)5-1-2-7(12-5)14(16)17/h1-2,4,12H,3H2,(H,9,15)(H,10,11,13)
InChIKeyZINIMDYRBGXMEF-UHFFFAOYSA-N
XLogP-0.03
TPSA129.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-hydrazinyl-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64525183
2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883775
3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 115549169
2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dihydroimidazole-4-carboxamide
CID 60983322
2-methoxy-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 81414361
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-5-carboxamide
CID 64525878
1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide
CID 54883343
2-fluoro-3-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103297192
3-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-carboxamide
CID 60982075
4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64530382

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide (CID 54883391) is 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide is O=C(NCc1ncn[nH]1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is ZINIMDYRBGXMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O3/c15-8(9-3-6-10-4-11-13-6)5-1-2-7(12-5)14(16)17/h1-2,4,12H,3H2,(H,9,15)(H,10,11,13).
What are the key properties of 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide?
5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 236.19 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 54883391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).