N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide

C11H15N5O2 — CID 83102385

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCOc1n[nH]c(NC(=O)c2cccn2C(C)C)n1
InChIInChI=1S/C11H15N5O2/c1-7(2)16-6-4-5-8(16)9(17)12-10-13-11(18-3)15-14-10/h4-7H,1-3H3,(H2,12,13,14,15,17)
InChIKeyJMBBICGJIHQAPS-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.45
Rot. Bonds4

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 83102385) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID83102385
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCOc1n[nH]c(NC(=O)c2cccn2C(C)C)n1
InChIInChI=1S/C11H15N5O2/c1-7(2)16-6-4-5-8(16)9(17)12-10-13-11(18-3)15-14-10/h4-7H,1-3H3,(H2,12,13,14,15,17)
InChIKeyJMBBICGJIHQAPS-UHFFFAOYSA-N
XLogP1.45
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide (CID 83102385) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide is COc1n[nH]c(NC(=O)c2cccn2C(C)C)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is JMBBICGJIHQAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-7(2)16-6-4-5-8(16)9(17)12-10-13-11(18-3)15-14-10/h4-7H,1-3H3,(H2,12,13,14,15,17).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 249.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 83102385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).