3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine

C16H16ClF2N5O — CID 141210288

IUPAC3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cc(F)c(-c2cn3ncnc3nc2Cl)c(F)c1
InChIInChI=1S/C16H16ClF2N5O/c1-23(2)4-3-5-25-10-6-12(18)14(13(19)7-10)11-8-24-16(20-9-21-24)22-15(11)17/h6-9H,3-5H2,1-2H3
InChIKeyIHCJFZRZGPIFTN-UHFFFAOYSA-N
MW367.79 g/mol
LogP3.05
Rot. Bonds6

About 3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine

3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 141210288) has the molecular formula C16H16ClF2N5O and a molecular weight of 367.79 g/mol. Its IUPAC name is 3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine
PubChem CID141210288
Molecular FormulaC16H16ClF2N5O
Molecular Weight367.79 g/mol
Exact Mass367.10
IUPAC Name3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cc(F)c(-c2cn3ncnc3nc2Cl)c(F)c1
InChIInChI=1S/C16H16ClF2N5O/c1-23(2)4-3-5-25-10-6-12(18)14(13(19)7-10)11-8-24-16(20-9-21-24)22-15(11)17/h6-9H,3-5H2,1-2H3
InChIKeyIHCJFZRZGPIFTN-UHFFFAOYSA-N
XLogP3.05
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 11488110
CID 11488110
CID 5329447
CID 5329447
CID 5329337
CID 5329337
CID 50997746
CID 50997746
CID 1474443
CID 1474443
CID 11156635
CID 11156635
CID 11168373
CID 11168373
CID 11224740
CID 11224740
CID 11225599
CID 11225599
CID 11237228
CID 11237228
CID 11259853
CID 11259853
CID 11271555
CID 11271555

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine (CID 141210288) is 3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1cc(F)c(-c2cn3ncnc3nc2Cl)c(F)c1.
What is the InChIKey of 3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is IHCJFZRZGPIFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N5O/c1-23(2)4-3-5-25-10-6-12(18)14(13(19)7-10)11-8-24-16(20-9-21-24)22-15(11)17/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine?
3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 367.79 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 141210288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).