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

C13H20N6O — CID 124754897

IUPAC(2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCCn1cc(CNC(=O)[C@@H](C)Cn2cncn2)c(C)n1
InChIInChI=1S/C13H20N6O/c1-4-18-7-12(11(3)17-18)5-15-13(20)10(2)6-19-9-14-8-16-19/h7-10H,4-6H2,1-3H3,(H,15,20)/t10-/m0/s1
InChIKeyPCKZJGYLXNPOJY-JTQLQIEISA-N
MW276.34 g/mol
LogP0.76
Rot. Bonds6

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

(2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 124754897) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID124754897
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name(2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCCn1cc(CNC(=O)[C@@H](C)Cn2cncn2)c(C)n1
InChIInChI=1S/C13H20N6O/c1-4-18-7-12(11(3)17-18)5-15-13(20)10(2)6-19-9-14-8-16-19/h7-10H,4-6H2,1-3H3,(H,15,20)/t10-/m0/s1
InChIKeyPCKZJGYLXNPOJY-JTQLQIEISA-N
XLogP0.76
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide (CID 124754897) is (2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide is CCn1cc(CNC(=O)[C@@H](C)Cn2cncn2)c(C)n1.
What is the InChIKey of (2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is PCKZJGYLXNPOJY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N6O/c1-4-18-7-12(11(3)17-18)5-15-13(20)10(2)6-19-9-14-8-16-19/h7-10H,4-6H2,1-3H3,(H,15,20)/t10-/m0/s1.
What are the key properties of (2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 276.34 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 124754897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).