(2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide

C13H20N6O — CID 124758263

IUPAC(2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCCN(Cc1nccn1C)C(=O)[C@@H](C)Cn1cncn1
InChIInChI=1S/C13H20N6O/c1-4-18(8-12-15-5-6-17(12)3)13(20)11(2)7-19-10-14-9-16-19/h5-6,9-11H,4,7-8H2,1-3H3/t11-/m0/s1
InChIKeyYEKJKCNSOPRAJF-NSHDSACASA-N
MW276.34 g/mol
LogP0.70
Rot. Bonds6

About (2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide

(2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 124758263) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID124758263
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name(2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCCN(Cc1nccn1C)C(=O)[C@@H](C)Cn1cncn1
InChIInChI=1S/C13H20N6O/c1-4-18(8-12-15-5-6-17(12)3)13(20)11(2)7-19-10-14-9-16-19/h5-6,9-11H,4,7-8H2,1-3H3/t11-/m0/s1
InChIKeyYEKJKCNSOPRAJF-NSHDSACASA-N
XLogP0.70
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 124758263) is (2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide is CCN(Cc1nccn1C)C(=O)[C@@H](C)Cn1cncn1.
What is the InChIKey of (2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is YEKJKCNSOPRAJF-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N6O/c1-4-18(8-12-15-5-6-17(12)3)13(20)11(2)7-19-10-14-9-16-19/h5-6,9-11H,4,7-8H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 276.34 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 124758263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).