1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine

C15H20F2N4 — CID 104997887

IUPAC1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1ccc(F)c(F)c1)Cc1ncnn1C
InChIInChI=1S/C15H20F2N4/c1-3-6-18-12(9-15-19-10-20-21(15)2)7-11-4-5-13(16)14(17)8-11/h4-5,8,10,12,18H,3,6-7,9H2,1-2H3
InChIKeySHXSCDLKESDMTO-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.25
Rot. Bonds7

About 1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine

1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine (PubChem CID 104997887) has the molecular formula C15H20F2N4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine
PubChem CID104997887
Molecular FormulaC15H20F2N4
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1ccc(F)c(F)c1)Cc1ncnn1C
InChIInChI=1S/C15H20F2N4/c1-3-6-18-12(9-15-19-10-20-21(15)2)7-11-4-5-13(16)14(17)8-11/h4-5,8,10,12,18H,3,6-7,9H2,1-2H3
InChIKeySHXSCDLKESDMTO-UHFFFAOYSA-N
XLogP2.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 104997839
1-(3,4-difluorophenyl)-4-ethyl-N-propylhexan-2-amine
CID 105028359
1-(3,4-difluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 114875109
1-(3,4-difluorophenyl)-3-ethoxy-N-propylpropan-2-amine
CID 82922348
1-(3,4-difluorophenyl)-3-propan-2-yloxy-N-propylpropan-2-amine
CID 105013377
1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 82922146
4-(3,4-difluorophenyl)-1-N,1-N-dimethyl-3-N-propylbutane-1,3-diamine
CID 82922479
1-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-N-propylpropan-2-amine
CID 105176044
[1-(3,4-difluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105197069
N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997928
1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine
CID 104995812
4-cyclohexyl-1-(2-methyl-1,2,4-triazol-3-yl)-N-propylbutan-2-amine
CID 104997751

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine (CID 104997887) is 1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine is CCCNC(Cc1ccc(F)c(F)c1)Cc1ncnn1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine?
The InChIKey is SHXSCDLKESDMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4/c1-3-6-18-12(9-15-19-10-20-21(15)2)7-11-4-5-13(16)14(17)8-11/h4-5,8,10,12,18H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine?
1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine has a molecular weight of 294.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 104997887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).