4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide

C17H22N6O2 — CID 71893290

IUPAC4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2ccccc2Cn2cncn2)CC1
InChIInChI=1S/C17H22N6O2/c1-14(24)21-6-8-22(9-7-21)17(25)19-10-15-4-2-3-5-16(15)11-23-13-18-12-20-23/h2-5,12-13H,6-11H2,1H3,(H,19,25)
InChIKeyIJRVNPGVYAWDAI-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.70
Rot. Bonds4

About 4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide

4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 71893290) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID71893290
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2ccccc2Cn2cncn2)CC1
InChIInChI=1S/C17H22N6O2/c1-14(24)21-6-8-22(9-7-21)17(25)19-10-15-4-2-3-5-16(15)11-23-13-18-12-20-23/h2-5,12-13H,6-11H2,1H3,(H,19,25)
InChIKeyIJRVNPGVYAWDAI-UHFFFAOYSA-N
XLogP0.70
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide (CID 71893290) is 4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)NCc2ccccc2Cn2cncn2)CC1.
What is the InChIKey of 4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is IJRVNPGVYAWDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-14(24)21-6-8-22(9-7-21)17(25)19-10-15-4-2-3-5-16(15)11-23-13-18-12-20-23/h2-5,12-13H,6-11H2,1H3,(H,19,25).
What are the key properties of 4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 71893290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).