N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine

C13H21N5 — CID 66405951

IUPACN-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine
SMILESCc1nnc(Cn2ccc(CNC(C)C)c2)n1C
InChIInChI=1S/C13H21N5/c1-10(2)14-7-12-5-6-18(8-12)9-13-16-15-11(3)17(13)4/h5-6,8,10,14H,7,9H2,1-4H3
InChIKeyZEDWWWPCKQWRJM-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.47
Rot. Bonds5

About N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine

N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine (PubChem CID 66405951) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine
PubChem CID66405951
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC NameN-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine
SMILESCc1nnc(Cn2ccc(CNC(C)C)c2)n1C
InChIInChI=1S/C13H21N5/c1-10(2)14-7-12-5-6-18(8-12)9-13-16-15-11(3)17(13)4/h5-6,8,10,14H,7,9H2,1-4H3
InChIKeyZEDWWWPCKQWRJM-UHFFFAOYSA-N
XLogP1.47
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine 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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine (CID 66405951) is N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine is Cc1nnc(Cn2ccc(CNC(C)C)c2)n1C.
What is the InChIKey of N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine?
The InChIKey is ZEDWWWPCKQWRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-10(2)14-7-12-5-6-18(8-12)9-13-16-15-11(3)17(13)4/h5-6,8,10,14H,7,9H2,1-4H3.
What are the key properties of N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine?
N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine has a molecular weight of 247.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 66405951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).