N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine

C13H18ClN5O — CID 106597989

IUPACN-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine
SMILESCn1cnc(Oc2ccc(Cl)c(CNC(C)(C)C)n2)n1
InChIInChI=1S/C13H18ClN5O/c1-13(2,3)16-7-10-9(14)5-6-11(17-10)20-12-15-8-19(4)18-12/h5-6,8,16H,7H2,1-4H3
InChIKeyJZMKKTZEFRZIBU-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.54
Rot. Bonds4

About N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine

N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine (PubChem CID 106597989) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine
PubChem CID106597989
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC NameN-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine
SMILESCn1cnc(Oc2ccc(Cl)c(CNC(C)(C)C)n2)n1
InChIInChI=1S/C13H18ClN5O/c1-13(2,3)16-7-10-9(14)5-6-11(17-10)20-12-15-8-19(4)18-12/h5-6,8,16H,7H2,1-4H3
InChIKeyJZMKKTZEFRZIBU-UHFFFAOYSA-N
XLogP2.54
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine (CID 106597989) is N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine is Cn1cnc(Oc2ccc(Cl)c(CNC(C)(C)C)n2)n1.
What is the InChIKey of N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine?
The InChIKey is JZMKKTZEFRZIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c1-13(2,3)16-7-10-9(14)5-6-11(17-10)20-12-15-8-19(4)18-12/h5-6,8,16H,7H2,1-4H3.
What are the key properties of N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine?
N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine has a molecular weight of 295.77 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 106597989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).