3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide

C22H22N6O2 — CID 175550876

IUPAC3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide
SMILESCOc1cc(C(N)=O)cc(N)c1NCc1cn(Cc2ccc3ccccc3c2)nn1
InChIInChI=1S/C22H22N6O2/c1-30-20-10-17(22(24)29)9-19(23)21(20)25-11-18-13-28(27-26-18)12-14-6-7-15-4-2-3-5-16(15)8-14/h2-10,13,25H,11-12,23H2,1H3,(H2,24,29)
InChIKeySCMQVKUXNLHADB-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.78
Rot. Bonds7

About 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide

3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide (PubChem CID 175550876) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide.

Molecular Properties

Compound Name3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide
PubChem CID175550876
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide
SMILESCOc1cc(C(N)=O)cc(N)c1NCc1cn(Cc2ccc3ccccc3c2)nn1
InChIInChI=1S/C22H22N6O2/c1-30-20-10-17(22(24)29)9-19(23)21(20)25-11-18-13-28(27-26-18)12-14-6-7-15-4-2-3-5-16(15)8-14/h2-10,13,25H,11-12,23H2,1H3,(H2,24,29)
InChIKeySCMQVKUXNLHADB-UHFFFAOYSA-N
XLogP2.78
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide?
The IUPAC name of 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide (CID 175550876) is 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide.
What is the SMILES notation for 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide?
The canonical SMILES for 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide is COc1cc(C(N)=O)cc(N)c1NCc1cn(Cc2ccc3ccccc3c2)nn1.
What is the InChIKey of 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide?
The InChIKey is SCMQVKUXNLHADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-30-20-10-17(22(24)29)9-19(23)21(20)25-11-18-13-28(27-26-18)12-14-6-7-15-4-2-3-5-16(15)8-14/h2-10,13,25H,11-12,23H2,1H3,(H2,24,29).
What are the key properties of 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide?
3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide has a molecular weight of 402.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide is sourced from PubChem (CID 175550876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).