2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

C14H23N7O2 — CID 70777185

IUPAC2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCCCc1nn(CC(=O)NCc2n[nH]c(C)n2)c(=O)n1CC
InChIInChI=1S/C14H23N7O2/c1-4-6-7-12-19-21(14(23)20(12)5-2)9-13(22)15-8-11-16-10(3)17-18-11/h4-9H2,1-3H3,(H,15,22)(H,16,17,18)
InChIKeyMVIIKMKIDHUXQN-UHFFFAOYSA-N
MW321.39 g/mol
LogP0.15
Rot. Bonds8

About 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 70777185) has the molecular formula C14H23N7O2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID70777185
Molecular FormulaC14H23N7O2
Molecular Weight321.39 g/mol
Exact Mass321.19
IUPAC Name2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCCCc1nn(CC(=O)NCc2n[nH]c(C)n2)c(=O)n1CC
InChIInChI=1S/C14H23N7O2/c1-4-6-7-12-19-21(14(23)20(12)5-2)9-13(22)15-8-11-16-10(3)17-18-11/h4-9H2,1-3H3,(H,15,22)(H,16,17,18)
InChIKeyMVIIKMKIDHUXQN-UHFFFAOYSA-N
XLogP0.15
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide (CID 70777185) is 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide is CCCCc1nn(CC(=O)NCc2n[nH]c(C)n2)c(=O)n1CC.
What is the InChIKey of 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is MVIIKMKIDHUXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O2/c1-4-6-7-12-19-21(14(23)20(12)5-2)9-13(22)15-8-11-16-10(3)17-18-11/h4-9H2,1-3H3,(H,15,22)(H,16,17,18).
What are the key properties of 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide?
2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 321.39 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 70777185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).