N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide

C21H21Cl2N5O2 — CID 60622103

IUPACN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N5O2/c1-21(2,15-8-9-16(22)17(23)10-15)19(30)26-20-25-13-28(27-20)12-18(29)24-11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,24,29)(H,26,27,30)
InChIKeyGEFQCCHVNCLYBG-UHFFFAOYSA-N
MW446.34 g/mol
LogP3.82
Rot. Bonds7

About N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide

N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide (PubChem CID 60622103) has the molecular formula C21H21Cl2N5O2 and a molecular weight of 446.34 g/mol. Its IUPAC name is N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide
PubChem CID60622103
Molecular FormulaC21H21Cl2N5O2
Molecular Weight446.34 g/mol
Exact Mass445.11
IUPAC NameN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N5O2/c1-21(2,15-8-9-16(22)17(23)10-15)19(30)26-20-25-13-28(27-20)12-18(29)24-11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,24,29)(H,26,27,30)
InChIKeyGEFQCCHVNCLYBG-UHFFFAOYSA-N
XLogP3.82
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide with MolForge

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Related Compounds

N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide
CID 86878152
trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide
CID 136585717
1-amino-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119311439
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60622129
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide
CID 60622104
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide
CID 154807491
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide
CID 119762770
3-amino-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119762755
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
N-[(4-tert-butylphenyl)methyl]-3-(3,4-dichlorophenyl)propanamide
CID 68937415
2-(3-chlorophenyl)-N-[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]-2-methylpropanamide
CID 84584295
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(2,6-dichlorophenyl)acetamide
CID 47059896

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide?
The IUPAC name of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide (CID 60622103) is N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide.
What is the SMILES notation for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide?
The canonical SMILES for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide is CC(C)(C(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide?
The InChIKey is GEFQCCHVNCLYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2/c1-21(2,15-8-9-16(22)17(23)10-15)19(30)26-20-25-13-28(27-20)12-18(29)24-11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,24,29)(H,26,27,30).
What are the key properties of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide?
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide has a molecular weight of 446.34 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide is sourced from PubChem (CID 60622103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).