N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

C23H21N5O4 — CID 10432894

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESCOc1ccc(-c2n[nH]c(-c3cccnc3NCc3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C23H21N5O4/c1-29-17-8-6-15(11-19(17)30-2)21-26-23(28-27-21)16-4-3-9-24-22(16)25-12-14-5-7-18-20(10-14)32-13-31-18/h3-11H,12-13H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyRNVUBUAXHOMKSV-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.89
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine (PubChem CID 10432894) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
PubChem CID10432894
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESCOc1ccc(-c2n[nH]c(-c3cccnc3NCc3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C23H21N5O4/c1-29-17-8-6-15(11-19(17)30-2)21-26-23(28-27-21)16-4-3-9-24-22(16)25-12-14-5-7-18-20(10-14)32-13-31-18/h3-11H,12-13H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyRNVUBUAXHOMKSV-UHFFFAOYSA-N
XLogP3.89
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine (CID 10432894) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine is COc1ccc(-c2n[nH]c(-c3cccnc3NCc3ccc4c(c3)OCO4)n2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The InChIKey is RNVUBUAXHOMKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-29-17-8-6-15(11-19(17)30-2)21-26-23(28-27-21)16-4-3-9-24-22(16)25-12-14-5-7-18-20(10-14)32-13-31-18/h3-11H,12-13H2,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine has a molecular weight of 431.45 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 10432894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).