1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide

C24H28Cl2N6O3 — CID 10875013

IUPAC1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C24H28Cl2N6O3/c1-15(2)13-19(23(33)28-12-11-27-16-7-9-17(35-3)10-8-16)30-24(34)22-29-14-32(31-22)20-6-4-5-18(25)21(20)26/h4-10,14-15,19,27H,11-13H2,1-3H3,(H,28,33)(H,30,34)/t19-/m0/s1
InChIKeyJQNHXIBBQPRXPC-IBGZPJMESA-N
MW519.43 g/mol
LogP3.96
Rot. Bonds11

About 1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide

1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 10875013) has the molecular formula C24H28Cl2N6O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID10875013
Molecular FormulaC24H28Cl2N6O3
Molecular Weight519.43 g/mol
Exact Mass518.16
IUPAC Name1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C24H28Cl2N6O3/c1-15(2)13-19(23(33)28-12-11-27-16-7-9-17(35-3)10-8-16)30-24(34)22-29-14-32(31-22)20-6-4-5-18(25)21(20)26/h4-10,14-15,19,27H,11-13H2,1-3H3,(H,28,33)(H,30,34)/t19-/m0/s1
InChIKeyJQNHXIBBQPRXPC-IBGZPJMESA-N
XLogP3.96
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide
CID 10368089
N-(3-chloro-4-methoxyphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990128
N-(5-chloro-2-methoxyphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990132
1-(4-chlorophenyl)-N-(4-methoxyphenyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide
CID 24825102
N-(4-chlorophenyl)-1-(4-methoxyphenyl)-N-methyl-1,2,4-triazole-3-carboxamide
CID 176162769
1-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 15944324
1-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 24825117
N-(2-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 92023242
N-(3-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 92023243
N-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 92023244
N-(3-chloro-2-methylphenyl)-1-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 92023250
N-[1-(4-chlorophenyl)ethyl]-1-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 92023264

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide (CID 10875013) is 1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide is COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3cccc(Cl)c3Cl)n2)cc1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is JQNHXIBBQPRXPC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28Cl2N6O3/c1-15(2)13-19(23(33)28-12-11-27-16-7-9-17(35-3)10-8-16)30-24(34)22-29-14-32(31-22)20-6-4-5-18(25)21(20)26/h4-10,14-15,19,27H,11-13H2,1-3H3,(H,28,33)(H,30,34)/t19-/m0/s1.
What are the key properties of 1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide?
1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 519.43 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 10875013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).