N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide

C17H22N8O — CID 166364656

IUPACN-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide
SMILESC[C@H](N)Cn1cc(CNC(=O)c2ccc(Nc3ccn(C)n3)cc2)nn1
InChIInChI=1S/C17H22N8O/c1-12(18)10-25-11-15(21-23-25)9-19-17(26)13-3-5-14(6-4-13)20-16-7-8-24(2)22-16/h3-8,11-12H,9-10,18H2,1-2H3,(H,19,26)(H,20,22)/t12-/m0/s1
InChIKeyQBVZHXXFKIVAOH-LBPRGKRZSA-N
MW354.42 g/mol
LogP1.03
Rot. Bonds7

About N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide

N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide (PubChem CID 166364656) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide
PubChem CID166364656
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC NameN-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide
SMILESC[C@H](N)Cn1cc(CNC(=O)c2ccc(Nc3ccn(C)n3)cc2)nn1
InChIInChI=1S/C17H22N8O/c1-12(18)10-25-11-15(21-23-25)9-19-17(26)13-3-5-14(6-4-13)20-16-7-8-24(2)22-16/h3-8,11-12H,9-10,18H2,1-2H3,(H,19,26)(H,20,22)/t12-/m0/s1
InChIKeyQBVZHXXFKIVAOH-LBPRGKRZSA-N
XLogP1.03
TPSA115.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]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 N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide?
The IUPAC name of N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide (CID 166364656) is N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide.
What is the SMILES notation for N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide?
The canonical SMILES for N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide is C[C@H](N)Cn1cc(CNC(=O)c2ccc(Nc3ccn(C)n3)cc2)nn1.
What is the InChIKey of N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide?
The InChIKey is QBVZHXXFKIVAOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N8O/c1-12(18)10-25-11-15(21-23-25)9-19-17(26)13-3-5-14(6-4-13)20-16-7-8-24(2)22-16/h3-8,11-12H,9-10,18H2,1-2H3,(H,19,26)(H,20,22)/t12-/m0/s1.
What are the key properties of N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide?
N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide has a molecular weight of 354.42 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-[(1-methylpyrazol-3-yl)amino]benzamide is sourced from PubChem (CID 166364656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).