[1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine

C17H25N5 — CID 56707020

IUPAC[1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine
SMILESCc1cc(C)c(Cn2cncn2)cc1CN1CCC(CN)C1
InChIInChI=1S/C17H25N5/c1-13-5-14(2)17(10-22-12-19-11-20-22)6-16(13)9-21-4-3-15(7-18)8-21/h5-6,11-12,15H,3-4,7-10,18H2,1-2H3
InChIKeyIVZVRAJGGITAJH-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.72
Rot. Bonds5

About [1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine

[1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine (PubChem CID 56707020) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is [1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine
PubChem CID56707020
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name[1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine
SMILESCc1cc(C)c(Cn2cncn2)cc1CN1CCC(CN)C1
InChIInChI=1S/C17H25N5/c1-13-5-14(2)17(10-22-12-19-11-20-22)6-16(13)9-21-4-3-15(7-18)8-21/h5-6,11-12,15H,3-4,7-10,18H2,1-2H3
InChIKeyIVZVRAJGGITAJH-UHFFFAOYSA-N
XLogP1.72
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine (CID 56707020) is [1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine is Cc1cc(C)c(Cn2cncn2)cc1CN1CCC(CN)C1.
What is the InChIKey of [1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine?
The InChIKey is IVZVRAJGGITAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-13-5-14(2)17(10-22-12-19-11-20-22)6-16(13)9-21-4-3-15(7-18)8-21/h5-6,11-12,15H,3-4,7-10,18H2,1-2H3.
What are the key properties of [1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine?
[1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine has a molecular weight of 299.42 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 56707020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).