N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide

C13H18N6O — CID 22900851

IUPACN-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide
SMILESCN(CNC(=O)c1ccc2n[nH]nc2c1)N1CCCC1
InChIInChI=1S/C13H18N6O/c1-18(19-6-2-3-7-19)9-14-13(20)10-4-5-11-12(8-10)16-17-15-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,20)(H,15,16,17)
InChIKeyWAYOLDUTCGOFDA-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.59
Rot. Bonds4

About N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide

N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide (PubChem CID 22900851) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide
PubChem CID22900851
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC NameN-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide
SMILESCN(CNC(=O)c1ccc2n[nH]nc2c1)N1CCCC1
InChIInChI=1S/C13H18N6O/c1-18(19-6-2-3-7-19)9-14-13(20)10-4-5-11-12(8-10)16-17-15-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,20)(H,15,16,17)
InChIKeyWAYOLDUTCGOFDA-UHFFFAOYSA-N
XLogP0.59
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide (CID 22900851) is N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide is CN(CNC(=O)c1ccc2n[nH]nc2c1)N1CCCC1.
What is the InChIKey of N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is WAYOLDUTCGOFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-18(19-6-2-3-7-19)9-14-13(20)10-4-5-11-12(8-10)16-17-15-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,20)(H,15,16,17).
What are the key properties of N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide?
N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 274.33 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[methyl(pyrrolidin-1-yl)amino]methyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 22900851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).