N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C16H20ClN5O2 — CID 78883233

IUPACN-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCCCCN(CC(N)=O)C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H20ClN5O2/c1-3-4-9-21(10-14(18)23)16(24)15-19-11(2)22(20-15)13-7-5-12(17)6-8-13/h5-8H,3-4,9-10H2,1-2H3,(H2,18,23)
InChIKeyWDMDKANMIRXHCJ-UHFFFAOYSA-N
MW349.82 g/mol
LogP1.96
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 78883233) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID78883233
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC NameN-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCCCCN(CC(N)=O)C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H20ClN5O2/c1-3-4-9-21(10-14(18)23)16(24)15-19-11(2)22(20-15)13-7-5-12(17)6-8-13/h5-8H,3-4,9-10H2,1-2H3,(H2,18,23)
InChIKeyWDMDKANMIRXHCJ-UHFFFAOYSA-N
XLogP1.96
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 78883233) is N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is CCCCN(CC(N)=O)C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is WDMDKANMIRXHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-3-4-9-21(10-14(18)23)16(24)15-19-11(2)22(20-15)13-7-5-12(17)6-8-13/h5-8H,3-4,9-10H2,1-2H3,(H2,18,23).
What are the key properties of N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 349.82 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78883233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).