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

C14H18F2N4 — CID 97230175

IUPAC(1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCC[C@H](NCc1nncn1CC)c1ccc(F)cc1F
InChIInChI=1S/C14H18F2N4/c1-3-13(11-6-5-10(15)7-12(11)16)17-8-14-19-18-9-20(14)4-2/h5-7,9,13,17H,3-4,8H2,1-2H3/t13-/m0/s1
InChIKeyKJFSYGSSEWKATJ-ZDUSSCGKSA-N
MW280.32 g/mol
LogP2.82
Rot. Bonds6

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

(1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (PubChem CID 97230175) has the molecular formula C14H18F2N4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
PubChem CID97230175
Molecular FormulaC14H18F2N4
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name(1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCC[C@H](NCc1nncn1CC)c1ccc(F)cc1F
InChIInChI=1S/C14H18F2N4/c1-3-13(11-6-5-10(15)7-12(11)16)17-8-14-19-18-9-20(14)4-2/h5-7,9,13,17H,3-4,8H2,1-2H3/t13-/m0/s1
InChIKeyKJFSYGSSEWKATJ-ZDUSSCGKSA-N
XLogP2.82
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The IUPAC name of (1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (CID 97230175) is (1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for (1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for (1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is CC[C@H](NCc1nncn1CC)c1ccc(F)cc1F.
What is the InChIKey of (1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The InChIKey is KJFSYGSSEWKATJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18F2N4/c1-3-13(11-6-5-10(15)7-12(11)16)17-8-14-19-18-9-20(14)4-2/h5-7,9,13,17H,3-4,8H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
(1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine has a molecular weight of 280.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 97230175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).