3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide

C17H20N6O2 — CID 136915025

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)N[C@@H](C)c3n[nH]c(=O)[nH]3)c2)n1
InChIInChI=1S/C17H20N6O2/c1-10-7-11(2)23(22-10)9-13-5-4-6-14(8-13)16(24)18-12(3)15-19-17(25)21-20-15/h4-8,12H,9H2,1-3H3,(H,18,24)(H2,19,20,21,25)/t12-/m0/s1
InChIKeyHWMXRSOZDMNKBD-LBPRGKRZSA-N
MW340.39 g/mol
LogP1.45
Rot. Bonds5

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 136915025) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID136915025
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)N[C@@H](C)c3n[nH]c(=O)[nH]3)c2)n1
InChIInChI=1S/C17H20N6O2/c1-10-7-11(2)23(22-10)9-13-5-4-6-14(8-13)16(24)18-12(3)15-19-17(25)21-20-15/h4-8,12H,9H2,1-3H3,(H,18,24)(H2,19,20,21,25)/t12-/m0/s1
InChIKeyHWMXRSOZDMNKBD-LBPRGKRZSA-N
XLogP1.45
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide (CID 136915025) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide is Cc1cc(C)n(Cc2cccc(C(=O)N[C@@H](C)c3n[nH]c(=O)[nH]3)c2)n1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is HWMXRSOZDMNKBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-10-7-11(2)23(22-10)9-13-5-4-6-14(8-13)16(24)18-12(3)15-19-17(25)21-20-15/h4-8,12H,9H2,1-3H3,(H,18,24)(H2,19,20,21,25)/t12-/m0/s1.
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 340.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 136915025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).