5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine

C22H18N6O4 — CID 68942340

IUPAC5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine
SMILESNC(c1ccc2c(c1)OCO2)c1ncccc1-c1nc(Nc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C22H18N6O4/c23-19(12-3-5-15-17(8-12)31-10-29-15)20-14(2-1-7-24-20)21-26-22(28-27-21)25-13-4-6-16-18(9-13)32-11-30-16/h1-9,19H,10-11,23H2,(H2,25,26,27,28)
InChIKeyKWJYCGLJCMHRRP-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.12
Rot. Bonds5

About 5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine

5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 68942340) has the molecular formula C22H18N6O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is 5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine
PubChem CID68942340
Molecular FormulaC22H18N6O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine
SMILESNC(c1ccc2c(c1)OCO2)c1ncccc1-c1nc(Nc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C22H18N6O4/c23-19(12-3-5-15-17(8-12)31-10-29-15)20-14(2-1-7-24-20)21-26-22(28-27-21)25-13-4-6-16-18(9-13)32-11-30-16/h1-9,19H,10-11,23H2,(H2,25,26,27,28)
InChIKeyKWJYCGLJCMHRRP-UHFFFAOYSA-N
XLogP3.12
TPSA129.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine (CID 68942340) is 5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine is NC(c1ccc2c(c1)OCO2)c1ncccc1-c1nc(Nc2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is KWJYCGLJCMHRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4/c23-19(12-3-5-15-17(8-12)31-10-29-15)20-14(2-1-7-24-20)21-26-22(28-27-21)25-13-4-6-16-18(9-13)32-11-30-16/h1-9,19H,10-11,23H2,(H2,25,26,27,28).
What are the key properties of 5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine?
5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 430.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[amino(1,3-benzodioxol-5-yl)methyl]-3-pyridinyl]-N-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 68942340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).