3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine

C21H17Cl2N5O2 — CID 24762620

IUPAC3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1ccc(-c2cnc(N)c(-c3nncn3-c3cccc(Cl)c3Cl)c2)cc1OC
InChIInChI=1S/C21H17Cl2N5O2/c1-29-17-7-6-12(9-18(17)30-2)13-8-14(20(24)25-10-13)21-27-26-11-28(21)16-5-3-4-15(22)19(16)23/h3-11H,1-2H3,(H2,24,25)
InChIKeyFSTANDZVEMAXAK-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.90
Rot. Bonds5

About 3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine

3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine (PubChem CID 24762620) has the molecular formula C21H17Cl2N5O2 and a molecular weight of 442.31 g/mol. Its IUPAC name is 3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine
PubChem CID24762620
Molecular FormulaC21H17Cl2N5O2
Molecular Weight442.31 g/mol
Exact Mass441.08
IUPAC Name3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1ccc(-c2cnc(N)c(-c3nncn3-c3cccc(Cl)c3Cl)c2)cc1OC
InChIInChI=1S/C21H17Cl2N5O2/c1-29-17-7-6-12(9-18(17)30-2)13-8-14(20(24)25-10-13)21-27-26-11-28(21)16-5-3-4-15(22)19(16)23/h3-11H,1-2H3,(H2,24,25)
InChIKeyFSTANDZVEMAXAK-UHFFFAOYSA-N
XLogP4.90
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine?
The IUPAC name of 3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine (CID 24762620) is 3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine.
What is the SMILES notation for 3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine?
The canonical SMILES for 3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine is COc1ccc(-c2cnc(N)c(-c3nncn3-c3cccc(Cl)c3Cl)c2)cc1OC.
What is the InChIKey of 3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine?
The InChIKey is FSTANDZVEMAXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O2/c1-29-17-7-6-12(9-18(17)30-2)13-8-14(20(24)25-10-13)21-27-26-11-28(21)16-5-3-4-15(22)19(16)23/h3-11H,1-2H3,(H2,24,25).
What are the key properties of 3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine?
3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine has a molecular weight of 442.31 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine is sourced from PubChem (CID 24762620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).