2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline

C16H16ClFN6O2 — CID 130321522

IUPAC2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline
SMILESCOc1cnc(O[C@H](C)c2cn(-c3ccc(Cl)c(NCF)c3)nn2)nc1
InChIInChI=1S/C16H16ClFN6O2/c1-10(26-16-19-6-12(25-2)7-20-16)15-8-24(23-22-15)11-3-4-13(17)14(5-11)21-9-18/h3-8,10,21H,9H2,1-2H3/t10-/m1/s1
InChIKeyUPMXVANIOZJLHB-SNVBAGLBSA-N
MW378.80 g/mol
LogP3.20
Rot. Bonds7

About 2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline

2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline (PubChem CID 130321522) has the molecular formula C16H16ClFN6O2 and a molecular weight of 378.80 g/mol. Its IUPAC name is 2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline.

Molecular Properties

Compound Name2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline
PubChem CID130321522
Molecular FormulaC16H16ClFN6O2
Molecular Weight378.80 g/mol
Exact Mass378.10
IUPAC Name2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline
SMILESCOc1cnc(O[C@H](C)c2cn(-c3ccc(Cl)c(NCF)c3)nn2)nc1
InChIInChI=1S/C16H16ClFN6O2/c1-10(26-16-19-6-12(25-2)7-20-16)15-8-24(23-22-15)11-3-4-13(17)14(5-11)21-9-18/h3-8,10,21H,9H2,1-2H3/t10-/m1/s1
InChIKeyUPMXVANIOZJLHB-SNVBAGLBSA-N
XLogP3.20
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.80
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline?
The IUPAC name of 2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline (CID 130321522) is 2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline.
What is the SMILES notation for 2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline?
The canonical SMILES for 2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline is COc1cnc(O[C@H](C)c2cn(-c3ccc(Cl)c(NCF)c3)nn2)nc1.
What is the InChIKey of 2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline?
The InChIKey is UPMXVANIOZJLHB-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16ClFN6O2/c1-10(26-16-19-6-12(25-2)7-20-16)15-8-24(23-22-15)11-3-4-13(17)14(5-11)21-9-18/h3-8,10,21H,9H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline?
2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline has a molecular weight of 378.80 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline is sourced from PubChem (CID 130321522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).