[1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine

C13H17N5 — CID 103204767

IUPAC[1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1c1nnc2ccccc2n1
InChIInChI=1S/C13H17N5/c1-9-6-10(7-14)8-18(9)13-15-11-4-2-3-5-12(11)16-17-13/h2-5,9-10H,6-8,14H2,1H3
InChIKeyXPGGATWDUJVZOO-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.20
Rot. Bonds2

About [1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine

[1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine (PubChem CID 103204767) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is [1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine
PubChem CID103204767
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name[1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1c1nnc2ccccc2n1
InChIInChI=1S/C13H17N5/c1-9-6-10(7-14)8-18(9)13-15-11-4-2-3-5-12(11)16-17-13/h2-5,9-10H,6-8,14H2,1H3
InChIKeyXPGGATWDUJVZOO-UHFFFAOYSA-N
XLogP1.20
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine (CID 103204767) is [1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine is CC1CC(CN)CN1c1nnc2ccccc2n1.
What is the InChIKey of [1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine?
The InChIKey is XPGGATWDUJVZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-9-6-10(7-14)8-18(9)13-15-11-4-2-3-5-12(11)16-17-13/h2-5,9-10H,6-8,14H2,1H3.
What are the key properties of [1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine?
[1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine has a molecular weight of 243.31 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 103204767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).