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

C24H29ClN6O3 — CID 10368089

IUPAC1-(2-chlorophenyl)-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(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C24H29ClN6O3/c1-16(2)14-20(23(32)27-13-12-26-17-8-10-18(34-3)11-9-17)29-24(33)22-28-15-31(30-22)21-7-5-4-6-19(21)25/h4-11,15-16,20,26H,12-14H2,1-3H3,(H,27,32)(H,29,33)/t20-/m0/s1
InChIKeyOXSJNGDTLSLRIV-FQEVSTJZSA-N
MW484.99 g/mol
LogP3.30
Rot. Bonds11

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

1-(2-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 10368089) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID10368089
Molecular FormulaC24H29ClN6O3
Molecular Weight484.99 g/mol
Exact Mass484.20
IUPAC Name1-(2-chlorophenyl)-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(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C24H29ClN6O3/c1-16(2)14-20(23(32)27-13-12-26-17-8-10-18(34-3)11-9-17)29-24(33)22-28-15-31(30-22)21-7-5-4-6-19(21)25/h4-11,15-16,20,26H,12-14H2,1-3H3,(H,27,32)(H,29,33)/t20-/m0/s1
InChIKeyOXSJNGDTLSLRIV-FQEVSTJZSA-N
XLogP3.30
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 53.30
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

N-(3-chloro-4-methoxyphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990128
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
N-(5-chloro-2-methoxyphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990132
US11718612, Example 30
CID 156146668
N-(4-ethoxyphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15944271
1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 71575539
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-methoxyphenyl)-N-methyl-N-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 176162821
N,1-bis(4-methoxyphenyl)-N-methyl-1,2,4-triazole-3-carboxamide
CID 176162854
N-(4-methoxyphenyl)-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 178258014
1-(4-methoxyphenyl)-N-methyl-N-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 178258029

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-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-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide (CID 10368089) is 1-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is OXSJNGDTLSLRIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29ClN6O3/c1-16(2)14-20(23(32)27-13-12-26-17-8-10-18(34-3)11-9-17)29-24(33)22-28-15-31(30-22)21-7-5-4-6-19(21)25/h4-11,15-16,20,26H,12-14H2,1-3H3,(H,27,32)(H,29,33)/t20-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide?
1-(2-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 484.99 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 10368089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).