(1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine

C13H16BrFN4 — CID 97336087

IUPAC(1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCC[C@H](NCc1nncn1C)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrFN4/c1-3-12(9-4-10(14)6-11(15)5-9)16-7-13-18-17-8-19(13)2/h4-6,8,12,16H,3,7H2,1-2H3/t12-/m0/s1
InChIKeyRZWIMIXCCRMQQT-LBPRGKRZSA-N
MW327.20 g/mol
LogP2.96
Rot. Bonds5

About (1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine

(1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (PubChem CID 97336087) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is (1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
PubChem CID97336087
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC Name(1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCC[C@H](NCc1nncn1C)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrFN4/c1-3-12(9-4-10(14)6-11(15)5-9)16-7-13-18-17-8-19(13)2/h4-6,8,12,16H,3,7H2,1-2H3/t12-/m0/s1
InChIKeyRZWIMIXCCRMQQT-LBPRGKRZSA-N
XLogP2.96
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (CID 97336087) is (1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for (1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for (1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is CC[C@H](NCc1nncn1C)c1cc(F)cc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The InChIKey is RZWIMIXCCRMQQT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-3-12(9-4-10(14)6-11(15)5-9)16-7-13-18-17-8-19(13)2/h4-6,8,12,16H,3,7H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
(1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine has a molecular weight of 327.20 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-5-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 97336087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).