4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide

C30H26N6O3 — CID 70686240

IUPAC4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide
SMILESO=C(NCc1cn(Cc2ccccc2)nn1)Nc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C30H26N6O3/c37-29(32-25-10-7-13-28(18-25)39-27-11-5-2-6-12-27)23-14-16-24(17-15-23)33-30(38)31-19-26-21-36(35-34-26)20-22-8-3-1-4-9-22/h1-18,21H,19-20H2,(H,32,37)(H2,31,33,38)
InChIKeyVFCIDXQSPKDOIP-UHFFFAOYSA-N
MW518.58 g/mol
LogP5.69
Rot. Bonds9

About 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide

4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide (PubChem CID 70686240) 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-(3-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide
PubChem CID70686240
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide
SMILESO=C(NCc1cn(Cc2ccccc2)nn1)Nc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C30H26N6O3/c37-29(32-25-10-7-13-28(18-25)39-27-11-5-2-6-12-27)23-14-16-24(17-15-23)33-30(38)31-19-26-21-36(35-34-26)20-22-8-3-1-4-9-22/h1-18,21H,19-20H2,(H,32,37)(H2,31,33,38)
InChIKeyVFCIDXQSPKDOIP-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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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide?
The IUPAC name of 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide (CID 70686240) is 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide.
What is the SMILES notation for 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide?
The canonical SMILES for 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide is O=C(NCc1cn(Cc2ccccc2)nn1)Nc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-phenoxyphenyl)benzamide?
The InChIKey is VFCIDXQSPKDOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c37-29(32-25-10-7-13-28(18-25)39-27-11-5-2-6-12-27)23-14-16-24(17-15-23)33-30(38)31-19-26-21-36(35-34-26)20-22-8-3-1-4-9-22/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-(3-phenoxyphenyl)benzamide?
4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(3-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-(3-phenoxyphenyl)benzamide is sourced from PubChem (CID 70686240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).