3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole

C12H13BrFN3 — CID 164868913

IUPAC3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C[C@](C)(F)c1cccc(Br)c1
InChIInChI=1S/C12H13BrFN3/c1-12(14,7-11-16-15-8-17(11)2)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3/t12-/m0/s1
InChIKeyWCGOMJRECRXWJQ-LBPRGKRZSA-N
MW298.16 g/mol
LogP3.01
Rot. Bonds3

About 3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole

3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole (PubChem CID 164868913) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole
PubChem CID164868913
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C[C@](C)(F)c1cccc(Br)c1
InChIInChI=1S/C12H13BrFN3/c1-12(14,7-11-16-15-8-17(11)2)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3/t12-/m0/s1
InChIKeyWCGOMJRECRXWJQ-LBPRGKRZSA-N
XLogP3.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole (CID 164868913) is 3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C[C@](C)(F)c1cccc(Br)c1.
What is the InChIKey of 3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole?
The InChIKey is WCGOMJRECRXWJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-12(14,7-11-16-15-8-17(11)2)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole?
3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole has a molecular weight of 298.16 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 164868913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).