N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine

C16H15N5O2 — CID 71908293

IUPACN-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine
SMILESCn1cnnc1-c1cncc(NCc2cccc3c2OCO3)c1
InChIInChI=1S/C16H15N5O2/c1-21-9-19-20-16(21)12-5-13(8-17-6-12)18-7-11-3-2-4-14-15(11)23-10-22-14/h2-6,8-9,18H,7,10H2,1H3
InChIKeyADBDMQCTKAJVTF-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.22
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine

N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine (PubChem CID 71908293) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine
PubChem CID71908293
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine
SMILESCn1cnnc1-c1cncc(NCc2cccc3c2OCO3)c1
InChIInChI=1S/C16H15N5O2/c1-21-9-19-20-16(21)12-5-13(8-17-6-12)18-7-11-3-2-4-14-15(11)23-10-22-14/h2-6,8-9,18H,7,10H2,1H3
InChIKeyADBDMQCTKAJVTF-UHFFFAOYSA-N
XLogP2.22
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine (CID 71908293) is N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine is Cn1cnnc1-c1cncc(NCc2cccc3c2OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine?
The InChIKey is ADBDMQCTKAJVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-21-9-19-20-16(21)12-5-13(8-17-6-12)18-7-11-3-2-4-14-15(11)23-10-22-14/h2-6,8-9,18H,7,10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine?
N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine has a molecular weight of 309.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine is sourced from PubChem (CID 71908293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).