1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine

C13H17FN4 — CID 103882349

IUPAC1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCCC(NCc1ncn(C)n1)c1ccc(F)cc1
InChIInChI=1S/C13H17FN4/c1-3-12(10-4-6-11(14)7-5-10)15-8-13-16-9-18(2)17-13/h4-7,9,12,15H,3,8H2,1-2H3
InChIKeyWIHZWCMWQUHUDB-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.20
Rot. Bonds5

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

1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (PubChem CID 103882349) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
PubChem CID103882349
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCCC(NCc1ncn(C)n1)c1ccc(F)cc1
InChIInChI=1S/C13H17FN4/c1-3-12(10-4-6-11(14)7-5-10)15-8-13-16-9-18(2)17-13/h4-7,9,12,15H,3,8H2,1-2H3
InChIKeyWIHZWCMWQUHUDB-UHFFFAOYSA-N
XLogP2.20
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The IUPAC name of 1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (CID 103882349) is 1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is CCC(NCc1ncn(C)n1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The InChIKey is WIHZWCMWQUHUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-12(10-4-6-11(14)7-5-10)15-8-13-16-9-18(2)17-13/h4-7,9,12,15H,3,8H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine has a molecular weight of 248.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 103882349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).