N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine

C15H20F2N4 — CID 82802534

IUPACN-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnn(-c2c(F)ccc(C)c2F)c1C
InChIInChI=1S/C15H20F2N4/c1-5-8-18-10(3)14-11(4)21(20-19-14)15-12(16)7-6-9(2)13(15)17/h6-7,10,18H,5,8H2,1-4H3
InChIKeyWFRGXOHJUFETMI-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.22
Rot. Bonds5

About N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine

N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine (PubChem CID 82802534) has the molecular formula C15H20F2N4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
PubChem CID82802534
Molecular FormulaC15H20F2N4
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC NameN-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnn(-c2c(F)ccc(C)c2F)c1C
InChIInChI=1S/C15H20F2N4/c1-5-8-18-10(3)14-11(4)21(20-19-14)15-12(16)7-6-9(2)13(15)17/h6-7,10,18H,5,8H2,1-4H3
InChIKeyWFRGXOHJUFETMI-UHFFFAOYSA-N
XLogP3.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-(2-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671334
N-[1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671120
N-[1-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671182
N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671189
4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile
CID 43671116
N-[1-[1-(1,3-dimethylpyrazol-4-yl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 102806980
1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671415
1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671119
1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107577513
N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82818389
1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107615515
N-ethyl-1-[1-(4-ethylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671214

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine (CID 82802534) is N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine is CCCNC(C)c1nnn(-c2c(F)ccc(C)c2F)c1C.
What is the InChIKey of N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine?
The InChIKey is WFRGXOHJUFETMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4/c1-5-8-18-10(3)14-11(4)21(20-19-14)15-12(16)7-6-9(2)13(15)17/h6-7,10,18H,5,8H2,1-4H3.
What are the key properties of N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine?
N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine has a molecular weight of 294.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 82802534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).