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

C13H21N5 — CID 66403982

IUPAC2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccn(Cc2ncnn2C)c1
InChIInChI=1S/C13H21N5/c1-11(2)6-14-7-12-4-5-18(8-12)9-13-15-10-16-17(13)3/h4-5,8,10-11,14H,6-7,9H2,1-3H3
InChIKeyCGCLLLLFLPOQBW-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.41
Rot. Bonds6

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

2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 66403982) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID66403982
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccn(Cc2ncnn2C)c1
InChIInChI=1S/C13H21N5/c1-11(2)6-14-7-12-4-5-18(8-12)9-13-15-10-16-17(13)3/h4-5,8,10-11,14H,6-7,9H2,1-3H3
InChIKeyCGCLLLLFLPOQBW-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine (CID 66403982) is 2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine is CC(C)CNCc1ccn(Cc2ncnn2C)c1.
What is the InChIKey of 2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is CGCLLLLFLPOQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-11(2)6-14-7-12-4-5-18(8-12)9-13-15-10-16-17(13)3/h4-5,8,10-11,14H,6-7,9H2,1-3H3.
What are the key properties of 2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 247.35 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66403982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).