N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C11H17N5 — CID 66399622

IUPACN-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1ccc(CNCCc2nncn2C)c1
InChIInChI=1S/C11H17N5/c1-15-6-4-10(8-15)7-12-5-3-11-14-13-9-16(11)2/h4,6,8-9,12H,3,5,7H2,1-2H3
InChIKeyODROVNKUHADRBB-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.49
Rot. Bonds5

About N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 66399622) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID66399622
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC NameN-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1ccc(CNCCc2nncn2C)c1
InChIInChI=1S/C11H17N5/c1-15-6-4-10(8-15)7-12-5-3-11-14-13-9-16(11)2/h4,6,8-9,12H,3,5,7H2,1-2H3
InChIKeyODROVNKUHADRBB-UHFFFAOYSA-N
XLogP0.49
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 66399622) is N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1ccc(CNCCc2nncn2C)c1.
What is the InChIKey of N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is ODROVNKUHADRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5/c1-15-6-4-10(8-15)7-12-5-3-11-14-13-9-16(11)2/h4,6,8-9,12H,3,5,7H2,1-2H3.
What are the key properties of N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 219.29 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 66399622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).