5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide

C21H20Cl2N6O3 — CID 5069

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IUPAC5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)
InChIKeyKYHFRCPLIGODFH-UHFFFAOYSA-N
MW475.34 g/mol
LogP2.08
Rot. Bonds7

About 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide

5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide (PubChem CID 5069) has the molecular formula C21H20Cl2N6O3 and a molecular weight of 475.34 g/mol. Its IUPAC name is 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
PubChem CID5069
Molecular FormulaC21H20Cl2N6O3
Molecular Weight475.34 g/mol
Exact Mass474.10
IUPAC Name5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)
InChIKeyKYHFRCPLIGODFH-UHFFFAOYSA-N
XLogP2.08
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

1H-1,2,4-Triazole-3-carboxamide, 5-(((2-aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-, hydrochloride (1:1)
CID 9958041
(5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl)(2-chlorophenyl)methanone
CID 626552
4-(2-Benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde
CID 12611940
Rilmazafone hydrochloride dihydrate
CID 135366
Triazolo-benzophenone
CID 163036
(5-Chloro-2-{3-methyl-5-[(morpholin-4-yl)methyl]-4H-1,2,4-triazol-4-yl}phenyl)(phenyl)methanone
CID 324092
(5-Chloro-2-(3-methyl-5-((methylamino)methyl)-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone
CID 3082478
5-chloro-2-(3-glycylaminomethyl-4H-1,2,4-triazol-4-yl)-benzophenone
CID 15567879
2-Amino-N-((4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl)methyl)acetamide
CID 15567880
[5-Chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
CID 21496145
{5-chloro-2-[3-methyl-5-(1-pyrrolidinylmethyl)-4H-1,2,4-triazol-4-yl]phenyl}(phenyl)methanone
CID 21496148
[5-Chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 90679842

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide (CID 5069) is 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide is CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1.
What is the InChIKey of 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is KYHFRCPLIGODFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30).
What are the key properties of 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 5069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).