N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide

C27H34N6O2 — CID 44601560

IUPACN-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(C)c(CN2CCN(C(=O)Cn3cnc(C(=O)Nc4ccc(C)c(C)c4)n3)CC2)c(C)c1
InChIInChI=1S/C27H34N6O2/c1-18-12-21(4)24(22(5)13-18)15-31-8-10-32(11-9-31)25(34)16-33-17-28-26(30-33)27(35)29-23-7-6-19(2)20(3)14-23/h6-7,12-14,17H,8-11,15-16H2,1-5H3,(H,29,35)
InChIKeyFMIMLAQUIOHKDF-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.42
Rot. Bonds6

About N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide

N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 44601560) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide
PubChem CID44601560
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC NameN-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(C)c(CN2CCN(C(=O)Cn3cnc(C(=O)Nc4ccc(C)c(C)c4)n3)CC2)c(C)c1
InChIInChI=1S/C27H34N6O2/c1-18-12-21(4)24(22(5)13-18)15-31-8-10-32(11-9-31)25(34)16-33-17-28-26(30-33)27(35)29-23-7-6-19(2)20(3)14-23/h6-7,12-14,17H,8-11,15-16H2,1-5H3,(H,29,35)
InChIKeyFMIMLAQUIOHKDF-UHFFFAOYSA-N
XLogP3.42
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-Dimethyl-phenyl)-2-(3,5-diphenyl-[1,2,4]triazol-1-yl)-acetamide
CID 995142
N-[4-(4-benzyl-1-piperazinyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 1090691
N-(3,5-dimethylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990151
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 44601554
N-(3,4-dimethylphenyl)-1-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
CID 44601558
1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 45281067
N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide
CID 45281068
N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide
CID 45281074
N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide
CID 45281076
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 56836929
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 118307985
1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 45281072

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide (CID 44601560) is N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide is Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc(C(=O)Nc4ccc(C)c(C)c4)n3)CC2)c(C)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is FMIMLAQUIOHKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-18-12-21(4)24(22(5)13-18)15-31-8-10-32(11-9-31)25(34)16-33-17-28-26(30-33)27(35)29-23-7-6-19(2)20(3)14-23/h6-7,12-14,17H,8-11,15-16H2,1-5H3,(H,29,35).
What are the key properties of N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 44601560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).