N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine

C13H21N5 — CID 66404079

IUPACN-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine
SMILESCNCc1ccn(Cc2ncnn2CC(C)C)c1
InChIInChI=1S/C13H21N5/c1-11(2)7-18-13(15-10-16-18)9-17-5-4-12(8-17)6-14-3/h4-5,8,10-11,14H,6-7,9H2,1-3H3
InChIKeyPBJNOHCXFVOGOO-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.50
Rot. Bonds6

About N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine

N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine (PubChem CID 66404079) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine
PubChem CID66404079
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC NameN-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine
SMILESCNCc1ccn(Cc2ncnn2CC(C)C)c1
InChIInChI=1S/C13H21N5/c1-11(2)7-18-13(15-10-16-18)9-17-5-4-12(8-17)6-14-3/h4-5,8,10-11,14H,6-7,9H2,1-3H3
InChIKeyPBJNOHCXFVOGOO-UHFFFAOYSA-N
XLogP1.50
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine (CID 66404079) is N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine is CNCc1ccn(Cc2ncnn2CC(C)C)c1.
What is the InChIKey of N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine?
The InChIKey is PBJNOHCXFVOGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-11(2)7-18-13(15-10-16-18)9-17-5-4-12(8-17)6-14-3/h4-5,8,10-11,14H,6-7,9H2,1-3H3.
What are the key properties of N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine?
N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine has a molecular weight of 247.35 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methanamine is sourced from PubChem (CID 66404079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).