3-bromo-5-propan-2-yl-1H-1,2,4-triazole

C5H8BrN3 — CID 45493723

IUPAC3-bromo-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(Br)n[nH]1
InChIInChI=1S/C5H8BrN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9)
InChIKeyAKCNQAAURKMZIJ-UHFFFAOYSA-N
MW190.04 g/mol
LogP1.69
Rot. Bonds1

About 3-bromo-5-propan-2-yl-1H-1,2,4-triazole

3-bromo-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 45493723) has the molecular formula C5H8BrN3 and a molecular weight of 190.04 g/mol. Its IUPAC name is 3-bromo-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID45493723
Molecular FormulaC5H8BrN3
Molecular Weight190.04 g/mol
Exact Mass188.99
IUPAC Name3-bromo-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(Br)n[nH]1
InChIInChI=1S/C5H8BrN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9)
InChIKeyAKCNQAAURKMZIJ-UHFFFAOYSA-N
XLogP1.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.04
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-diethyl-1H-1,2,4-triazole
CID 15520387
5-(propan-2-yl)-4H-1,2,4-triazol-3-amine
CID 2756463
3-ethyl-1H-1,2,4-triazol-5-amine
CID 1714204
3-Isopropyl-1H-1,2,4-triazole
CID 21547708
3-chloro-5-isopropyl-1H-1,2,4-triazole
CID 45492456
3-chloro-5-ethyl-1H-1,2,4-triazole
CID 49651905
1H-1,2,4-Triazole, 3-bromo-5-methyl-
CID 141304
5-Isobutyl-4H-1,2,4-triazol-3-amine
CID 4366578
5-cyclopropyl-1H-1,2,4-triazol-3-amine
CID 2758017
3-Bromo-5-isobutyl-1H-1,2,4-triazole
CID 45495597
5-Bromo-3-cyclopropyl-1H-1,2,4-triazole
CID 45791233
1-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine
CID 61336968

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-bromo-5-propan-2-yl-1H-1,2,4-triazole (CID 45493723) is 3-bromo-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(Br)n[nH]1.
What is the InChIKey of 3-bromo-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is AKCNQAAURKMZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9).
What are the key properties of 3-bromo-5-propan-2-yl-1H-1,2,4-triazole?
3-bromo-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 190.04 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 45493723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).