N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

C23H22N6O2 — CID 11567821

IUPACN-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
SMILESCOc1cccc(CNC(=O)c2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)c1
InChIInChI=1S/C23H22N6O2/c1-31-20-7-2-4-16(12-20)14-26-23(30)18-5-3-6-19(13-18)25-15-21-27-22(29-28-21)17-8-10-24-11-9-17/h2-13,25H,14-15H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyXKLOPDYWVXDVPR-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.42
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (PubChem CID 11567821) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
PubChem CID11567821
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
SMILESCOc1cccc(CNC(=O)c2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)c1
InChIInChI=1S/C23H22N6O2/c1-31-20-7-2-4-16(12-20)14-26-23(30)18-5-3-6-19(13-18)25-15-21-27-22(29-28-21)17-8-10-24-11-9-17/h2-13,25H,14-15H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyXKLOPDYWVXDVPR-UHFFFAOYSA-N
XLogP3.42
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (CID 11567821) is N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is COc1cccc(CNC(=O)c2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The InChIKey is XKLOPDYWVXDVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-31-20-7-2-4-16(12-20)14-26-23(30)18-5-3-6-19(13-18)25-15-21-27-22(29-28-21)17-8-10-24-11-9-17/h2-13,25H,14-15H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide has a molecular weight of 414.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is sourced from PubChem (CID 11567821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).