N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine

C21H15ClFN5O2 — CID 68942533

IUPACN-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine
SMILESCN(c1ccc2c(c1)OCO2)c1ncccc1-c1nc(-c2ccc(F)c(Cl)c2)n[nH]1
InChIInChI=1S/C21H15ClFN5O2/c1-28(13-5-7-17-18(10-13)30-11-29-17)21-14(3-2-8-24-21)20-25-19(26-27-20)12-4-6-16(23)15(22)9-12/h2-10H,11H2,1H3,(H,25,26,27)
InChIKeyDREZWGXYIFBXPW-UHFFFAOYSA-N
MW423.84 g/mol
LogP4.82
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine

N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine (PubChem CID 68942533) has the molecular formula C21H15ClFN5O2 and a molecular weight of 423.84 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine
PubChem CID68942533
Molecular FormulaC21H15ClFN5O2
Molecular Weight423.84 g/mol
Exact Mass423.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine
SMILESCN(c1ccc2c(c1)OCO2)c1ncccc1-c1nc(-c2ccc(F)c(Cl)c2)n[nH]1
InChIInChI=1S/C21H15ClFN5O2/c1-28(13-5-7-17-18(10-13)30-11-29-17)21-14(3-2-8-24-21)20-25-19(26-27-20)12-4-6-16(23)15(22)9-12/h2-10H,11H2,1H3,(H,25,26,27)
InChIKeyDREZWGXYIFBXPW-UHFFFAOYSA-N
XLogP4.82
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine (CID 68942533) is N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine is CN(c1ccc2c(c1)OCO2)c1ncccc1-c1nc(-c2ccc(F)c(Cl)c2)n[nH]1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine?
The InChIKey is DREZWGXYIFBXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O2/c1-28(13-5-7-17-18(10-13)30-11-29-17)21-14(3-2-8-24-21)20-25-19(26-27-20)12-4-6-16(23)15(22)9-12/h2-10H,11H2,1H3,(H,25,26,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine?
N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine has a molecular weight of 423.84 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 68942533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).