3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine

C21H17Cl2N5O — CID 67171671

IUPAC3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cn(Cc2ccc(OCc3cccc(Cl)c3Cl)cc2)nn1
InChIInChI=1S/C21H17Cl2N5O/c22-18-5-1-3-15(20(18)23)13-29-16-8-6-14(7-9-16)11-28-12-19(26-27-28)17-4-2-10-25-21(17)24/h1-10,12H,11,13H2,(H2,24,25)
InChIKeyCUOPCIIMDYUBNQ-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.86
Rot. Bonds6

About 3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine

3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine (PubChem CID 67171671) has the molecular formula C21H17Cl2N5O and a molecular weight of 426.31 g/mol. Its IUPAC name is 3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine
PubChem CID67171671
Molecular FormulaC21H17Cl2N5O
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Name3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cn(Cc2ccc(OCc3cccc(Cl)c3Cl)cc2)nn1
InChIInChI=1S/C21H17Cl2N5O/c22-18-5-1-3-15(20(18)23)13-29-16-8-6-14(7-9-16)11-28-12-19(26-27-28)17-4-2-10-25-21(17)24/h1-10,12H,11,13H2,(H2,24,25)
InChIKeyCUOPCIIMDYUBNQ-UHFFFAOYSA-N
XLogP4.86
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine (CID 67171671) is 3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine is Nc1ncccc1-c1cn(Cc2ccc(OCc3cccc(Cl)c3Cl)cc2)nn1.
What is the InChIKey of 3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine?
The InChIKey is CUOPCIIMDYUBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O/c22-18-5-1-3-15(20(18)23)13-29-16-8-6-14(7-9-16)11-28-12-19(26-27-28)17-4-2-10-25-21(17)24/h1-10,12H,11,13H2,(H2,24,25).
What are the key properties of 3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine?
3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine has a molecular weight of 426.31 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]triazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 67171671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).