3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole

C13H13BrFN3 — CID 155190813

IUPAC3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(F)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C13H13BrFN3/c1-18-8-16-17-12(18)11(15)13(5-6-13)9-3-2-4-10(14)7-9/h2-4,7-8,11H,5-6H2,1H3
InChIKeyGRIHYVWOFXHOFW-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.32
Rot. Bonds3

About 3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole

3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole (PubChem CID 155190813) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole
PubChem CID155190813
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(F)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C13H13BrFN3/c1-18-8-16-17-12(18)11(15)13(5-6-13)9-3-2-4-10(14)7-9/h2-4,7-8,11H,5-6H2,1H3
InChIKeyGRIHYVWOFXHOFW-UHFFFAOYSA-N
XLogP3.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole (CID 155190813) is 3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(F)C1(c2cccc(Br)c2)CC1.
What is the InChIKey of 3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The InChIKey is GRIHYVWOFXHOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c1-18-8-16-17-12(18)11(15)13(5-6-13)9-3-2-4-10(14)7-9/h2-4,7-8,11H,5-6H2,1H3.
What are the key properties of 3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole?
3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole has a molecular weight of 310.17 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 155190813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).