1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide

C22H20Cl2N8O2 — CID 95249476

IUPAC1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C22H20Cl2N8O2/c1-3-18-29-20(30-32(18)19-16(23)5-4-6-17(19)24)22(34)28-15-9-7-14(8-10-15)27-21(33)13(2)31-12-25-11-26-31/h4-13H,3H2,1-2H3,(H,27,33)(H,28,34)/t13-/m0/s1
InChIKeyJOYRVFKMZVYSKQ-ZDUSSCGKSA-N
MW499.36 g/mol
LogP4.18
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide

1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 95249476) has the molecular formula C22H20Cl2N8O2 and a molecular weight of 499.36 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID95249476
Molecular FormulaC22H20Cl2N8O2
Molecular Weight499.36 g/mol
Exact Mass498.11
IUPAC Name1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C22H20Cl2N8O2/c1-3-18-29-20(30-32(18)19-16(23)5-4-6-17(19)24)22(34)28-15-9-7-14(8-10-15)27-21(33)13(2)31-12-25-11-26-31/h4-13H,3H2,1-2H3,(H,27,33)(H,28,34)/t13-/m0/s1
InChIKeyJOYRVFKMZVYSKQ-ZDUSSCGKSA-N
XLogP4.18
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 55622456
N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 46439728
2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46439736
1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653
N-(2-amino-2-methylpropyl)-1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119626727
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064695
1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
CID 55679814
3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249708
6-oxo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1H-pyridazine-3-carboxamide
CID 43071048

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide (CID 95249476) is 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide is CCc1nc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is JOYRVFKMZVYSKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20Cl2N8O2/c1-3-18-29-20(30-32(18)19-16(23)5-4-6-17(19)24)22(34)28-15-9-7-14(8-10-15)27-21(33)13(2)31-12-25-11-26-31/h4-13H,3H2,1-2H3,(H,27,33)(H,28,34)/t13-/m0/s1.
What are the key properties of 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide?
1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 499.36 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 95249476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).