1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide

C11H15N5O2 — CID 126834587

IUPAC1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCCCn1cn[nH]c1=O
InChIInChI=1S/C11H15N5O2/c1-15-6-2-4-9(15)10(17)12-5-3-7-16-8-13-14-11(16)18/h2,4,6,8H,3,5,7H2,1H3,(H,12,17)(H,14,18)
InChIKeyBFLGTXMSLITSCV-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.27
Rot. Bonds5

About 1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide

1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide (PubChem CID 126834587) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide
PubChem CID126834587
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCCCn1cn[nH]c1=O
InChIInChI=1S/C11H15N5O2/c1-15-6-2-4-9(15)10(17)12-5-3-7-16-8-13-14-11(16)18/h2,4,6,8H,3,5,7H2,1H3,(H,12,17)(H,14,18)
InChIKeyBFLGTXMSLITSCV-UHFFFAOYSA-N
XLogP-0.27
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide (CID 126834587) is 1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide is Cn1cccc1C(=O)NCCCn1cn[nH]c1=O.
What is the InChIKey of 1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide?
The InChIKey is BFLGTXMSLITSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-15-6-2-4-9(15)10(17)12-5-3-7-16-8-13-14-11(16)18/h2,4,6,8H,3,5,7H2,1H3,(H,12,17)(H,14,18).
What are the key properties of 1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide?
1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide has a molecular weight of 249.27 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 126834587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).