N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide

C19H18ClN5O2 — CID 97070868

IUPACN-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)N[C@@H](Cn2cncn2)c2ccccc2)cc1Cl
InChIInChI=1S/C19H18ClN5O2/c1-13-7-8-15(9-16(13)20)23-18(26)19(27)24-17(10-25-12-21-11-22-25)14-5-3-2-4-6-14/h2-9,11-12,17H,10H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyLISXNOKAZBIIMJ-KRWDZBQOSA-N
MW383.84 g/mol
LogP2.74
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide

N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide (PubChem CID 97070868) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide
PubChem CID97070868
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)N[C@@H](Cn2cncn2)c2ccccc2)cc1Cl
InChIInChI=1S/C19H18ClN5O2/c1-13-7-8-15(9-16(13)20)23-18(26)19(27)24-17(10-25-12-21-11-22-25)14-5-3-2-4-6-14/h2-9,11-12,17H,10H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyLISXNOKAZBIIMJ-KRWDZBQOSA-N
XLogP2.74
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea
CID 51135005
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CID 52514812
3-acetamido-4-methyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514811
N'-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-N-quinolin-8-yloxamide
CID 71907555
1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide
CID 56547157
2,6-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide
CID 56827245
(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891
cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 95283041
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide
CID 138807567
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 91775636
2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
CID 63073894

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide (CID 97070868) is N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide is Cc1ccc(NC(=O)C(=O)N[C@@H](Cn2cncn2)c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide?
The InChIKey is LISXNOKAZBIIMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-13-7-8-15(9-16(13)20)23-18(26)19(27)24-17(10-25-12-21-11-22-25)14-5-3-2-4-6-14/h2-9,11-12,17H,10H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide?
N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide has a molecular weight of 383.84 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide is sourced from PubChem (CID 97070868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).