1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine

C13H17FN4 — CID 63816257

IUPAC1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine
SMILESCc1nc(C)n(-c2ccc(CC(C)N)cc2F)n1
InChIInChI=1S/C13H17FN4/c1-8(15)6-11-4-5-13(12(14)7-11)18-10(3)16-9(2)17-18/h4-5,7-8H,6,15H2,1-3H3
InChIKeyFCEOJJFWGNGPLQ-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.91
Rot. Bonds3

About 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine

1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine (PubChem CID 63816257) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine
PubChem CID63816257
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine
SMILESCc1nc(C)n(-c2ccc(CC(C)N)cc2F)n1
InChIInChI=1S/C13H17FN4/c1-8(15)6-11-4-5-13(12(14)7-11)18-10(3)16-9(2)17-18/h4-5,7-8H,6,15H2,1-3H3
InChIKeyFCEOJJFWGNGPLQ-UHFFFAOYSA-N
XLogP1.91
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 61345935
1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine
CID 81165652
1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 63815206
1-[4-(benzotriazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63816562
1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-methyl-3-pyridinyl]propan-2-amine
CID 80634916
1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63815553
[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine
CID 55147553
(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 78937602
1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
CID 63795074
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole
CID 107085926
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
5-[(2R)-2-aminopropyl]-2-(18F)fluoro(18F)phenol
CID 67474806

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine?
The IUPAC name of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine (CID 63816257) is 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine?
The canonical SMILES for 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine is Cc1nc(C)n(-c2ccc(CC(C)N)cc2F)n1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine?
The InChIKey is FCEOJJFWGNGPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-8(15)6-11-4-5-13(12(14)7-11)18-10(3)16-9(2)17-18/h4-5,7-8H,6,15H2,1-3H3.
What are the key properties of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine?
1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine has a molecular weight of 248.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine is sourced from PubChem (CID 63816257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).