N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide

C18H17N5O3 — CID 86995676

IUPACN-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)Nc2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C18H17N5O3/c1-26-16-4-2-3-13(9-16)10-20-17(24)18(25)22-14-5-7-15(8-6-14)23-12-19-11-21-23/h2-9,11-12H,10H2,1H3,(H,20,24)(H,22,25)
InChIKeyKAUITEKAEVLISY-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.53
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide

N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide (PubChem CID 86995676) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide
PubChem CID86995676
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)Nc2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C18H17N5O3/c1-26-16-4-2-3-13(9-16)10-20-17(24)18(25)22-14-5-7-15(8-6-14)23-12-19-11-21-23/h2-9,11-12H,10H2,1H3,(H,20,24)(H,22,25)
InChIKeyKAUITEKAEVLISY-UHFFFAOYSA-N
XLogP1.53
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 37120763
N-(pyridin-3-ylmethyl)-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide
CID 86995384
N'-[(3-methoxyphenyl)methyl]-N-methyloxamide
CID 2206408
N-[(3-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 78780331
2-(3-methoxyphenyl)-N-(4-pyrazol-1-ylphenyl)acetamide
CID 31907046
N-[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42957341
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590
3-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 24616051
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 18126088
N-[(3-methoxyphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 44902382
3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide (CID 86995676) is N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide is COc1cccc(CNC(=O)C(=O)Nc2ccc(-n3cncn3)cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide?
The InChIKey is KAUITEKAEVLISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-26-16-4-2-3-13(9-16)10-20-17(24)18(25)22-14-5-7-15(8-6-14)23-12-19-11-21-23/h2-9,11-12H,10H2,1H3,(H,20,24)(H,22,25).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide?
N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide has a molecular weight of 351.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide is sourced from PubChem (CID 86995676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).