4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide

C16H21ClN6O — CID 51084717

IUPAC4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide
SMILESCCn1cnnc1CNC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C16H21ClN6O/c1-2-21-12-19-20-15(21)11-18-16(24)23-9-7-22(8-10-23)14-6-4-3-5-13(14)17/h3-6,12H,2,7-11H2,1H3,(H,18,24)
InChIKeyJDNLQJSAFXSZNX-UHFFFAOYSA-N
MW348.84 g/mol
LogP1.98
Rot. Bonds4

About 4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide

4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide (PubChem CID 51084717) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide
PubChem CID51084717
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide
SMILESCCn1cnnc1CNC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C16H21ClN6O/c1-2-21-12-19-20-15(21)11-18-16(24)23-9-7-22(8-10-23)14-6-4-3-5-13(14)17/h3-6,12H,2,7-11H2,1H3,(H,18,24)
InChIKeyJDNLQJSAFXSZNX-UHFFFAOYSA-N
XLogP1.98
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide (CID 51084717) is 4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide is CCn1cnnc1CNC(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide?
The InChIKey is JDNLQJSAFXSZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O/c1-2-21-12-19-20-15(21)11-18-16(24)23-9-7-22(8-10-23)14-6-4-3-5-13(14)17/h3-6,12H,2,7-11H2,1H3,(H,18,24).
What are the key properties of 4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide?
4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide has a molecular weight of 348.84 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 51084717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).