2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide

C21H24Cl2N6O2 — CID 154521208

IUPAC2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESCN(C)C1N(C)N=C(CNC(=O)CN)N1c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H24Cl2N6O2/c1-27(2)21-28(3)26-18(12-25-19(30)11-24)29(21)17-9-8-13(22)10-15(17)20(31)14-6-4-5-7-16(14)23/h4-10,21H,11-12,24H2,1-3H3,(H,25,30)
InChIKeyFQPWIZXLGCGMMA-UHFFFAOYSA-N
MW463.37 g/mol
LogP2.21
Rot. Bonds7

About 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide

2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide (PubChem CID 154521208) has the molecular formula C21H24Cl2N6O2 and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide
PubChem CID154521208
Molecular FormulaC21H24Cl2N6O2
Molecular Weight463.37 g/mol
Exact Mass462.13
IUPAC Name2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESCN(C)C1N(C)N=C(CNC(=O)CN)N1c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H24Cl2N6O2/c1-27(2)21-28(3)26-18(12-25-19(30)11-24)29(21)17-9-8-13(22)10-15(17)20(31)14-6-4-5-7-16(14)23/h4-10,21H,11-12,24H2,1-3H3,(H,25,30)
InChIKeyFQPWIZXLGCGMMA-UHFFFAOYSA-N
XLogP2.21
TPSA94.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 21315215
N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325742
2-amino-N-[2-[4-chloro-2-(2-chlorobenzoyl)anilino]-2-oxoethyl]acetamide
CID 21153465
5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 13078279
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
CID 12831738
[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 21488662
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylpropanamide
CID 15567882
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573091
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;hydrochloride
CID 23355179
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573093
N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325711

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide (CID 154521208) is 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide is CN(C)C1N(C)N=C(CNC(=O)CN)N1c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide?
The InChIKey is FQPWIZXLGCGMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O2/c1-27(2)21-28(3)26-18(12-25-19(30)11-24)29(21)17-9-8-13(22)10-15(17)20(31)14-6-4-5-7-16(14)23/h4-10,21H,11-12,24H2,1-3H3,(H,25,30).
What are the key properties of 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide?
2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide has a molecular weight of 463.37 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide is sourced from PubChem (CID 154521208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).