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

C11H15N5O2 — CID 164629395

IUPAC1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide
SMILESC[C@H](NC(=O)c1cccn1C)c1n[nH]c(=O)n1C
InChIInChI=1S/C11H15N5O2/c1-7(9-13-14-11(18)16(9)3)12-10(17)8-5-4-6-15(8)2/h4-7H,1-3H3,(H,12,17)(H,14,18)/t7-/m0/s1
InChIKeyWJZKZNGNIBNMDK-ZETCQYMHSA-N
MW249.27 g/mol
LogP-0.06
Rot. Bonds3

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

1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 164629395) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide
PubChem CID164629395
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide
SMILESC[C@H](NC(=O)c1cccn1C)c1n[nH]c(=O)n1C
InChIInChI=1S/C11H15N5O2/c1-7(9-13-14-11(18)16(9)3)12-10(17)8-5-4-6-15(8)2/h4-7H,1-3H3,(H,12,17)(H,14,18)/t7-/m0/s1
InChIKeyWJZKZNGNIBNMDK-ZETCQYMHSA-N
XLogP-0.06
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide (CID 164629395) is 1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide is C[C@H](NC(=O)c1cccn1C)c1n[nH]c(=O)n1C.
What is the InChIKey of 1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is WJZKZNGNIBNMDK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-7(9-13-14-11(18)16(9)3)12-10(17)8-5-4-6-15(8)2/h4-7H,1-3H3,(H,12,17)(H,14,18)/t7-/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide?
1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 249.27 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 164629395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).