4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide

C30H26N6O3 — CID 66555296

IUPAC4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide
SMILESO=C(NCc1cn(Cc2ccccc2)nn1)Nc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H26N6O3/c37-29(32-24-15-17-28(18-16-24)39-27-9-5-2-6-10-27)23-11-13-25(14-12-23)33-30(38)31-19-26-21-36(35-34-26)20-22-7-3-1-4-8-22/h1-18,21H,19-20H2,(H,32,37)(H2,31,33,38)
InChIKeyXXKMTKIAGABWFX-UHFFFAOYSA-N
MW518.58 g/mol
LogP5.69
Rot. Bonds9

About 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide

4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide (PubChem CID 66555296) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide
PubChem CID66555296
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide
SMILESO=C(NCc1cn(Cc2ccccc2)nn1)Nc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H26N6O3/c37-29(32-24-15-17-28(18-16-24)39-27-9-5-2-6-10-27)23-11-13-25(14-12-23)33-30(38)31-19-26-21-36(35-34-26)20-22-7-3-1-4-8-22/h1-18,21H,19-20H2,(H,32,37)(H2,31,33,38)
InChIKeyXXKMTKIAGABWFX-UHFFFAOYSA-N
XLogP5.69
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea
CID 90805878
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
1-benzyl-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]triazole-4-carboxamide
CID 31031199
2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
CID 90681001
N-[(1-benzyltriazol-4-yl)methyl]furan-2-carboxamide
CID 102109798
4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide
CID 154732458
N-(4-acetamidophenyl)-4-phenoxybenzamide
CID 16651566
4-phenoxy-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26729233
2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide
CID 31867870
4-[(4-phenoxybenzoyl)amino]benzoate
CID 6953062

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide?
The IUPAC name of 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide (CID 66555296) is 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide?
The canonical SMILES for 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide is O=C(NCc1cn(Cc2ccccc2)nn1)Nc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide?
The InChIKey is XXKMTKIAGABWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c37-29(32-24-15-17-28(18-16-24)39-27-9-5-2-6-10-27)23-11-13-25(14-12-23)33-30(38)31-19-26-21-36(35-34-26)20-22-7-3-1-4-8-22/h1-18,21H,19-20H2,(H,32,37)(H2,31,33,38).
What are the key properties of 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide?
4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide has a molecular weight of 518.58 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 66555296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).