4,5-dibromo-2-(trideuteriomethyl)triazole

C3H3Br2N3 — CID 138545022

IUPAC4,5-dibromo-2-(trideuteriomethyl)triazole
SMILES[2H]C([2H])([2H])n1nc(Br)c(Br)n1
InChIInChI=1S/C3H3Br2N3/c1-8-6-2(4)3(5)7-8/h1H3/i1D3
InChIKeyBNHACSBPYOBEEC-FIBGUPNXSA-N
MW243.90 g/mol
LogP1.34
Rot. Bonds1

About 4,5-dibromo-2-(trideuteriomethyl)triazole

4,5-dibromo-2-(trideuteriomethyl)triazole (PubChem CID 138545022) has the molecular formula C3H3Br2N3 and a molecular weight of 243.90 g/mol. Its IUPAC name is 4,5-dibromo-2-(trideuteriomethyl)triazole.

Molecular Properties

Compound Name4,5-dibromo-2-(trideuteriomethyl)triazole
PubChem CID138545022
Molecular FormulaC3H3Br2N3
Molecular Weight243.90 g/mol
Exact Mass241.89
IUPAC Name4,5-dibromo-2-(trideuteriomethyl)triazole
SMILES[2H]C([2H])([2H])n1nc(Br)c(Br)n1
InChIInChI=1S/C3H3Br2N3/c1-8-6-2(4)3(5)7-8/h1H3/i1D3
InChIKeyBNHACSBPYOBEEC-FIBGUPNXSA-N
XLogP1.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.90
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-2-tert-butyltriazole
CID 138552608
4-bromo-5-(bromomethyl)-2-methyltriazole
CID 59138043
4-bromo-5-ethyl-2-methyltriazole
CID 175500101
CID 168792952
CID 168792952
(5-bromo-2-methyltriazol-4-yl)methanol
CID 129116608
4-bromo-5-(chloromethyl)-2-methyltriazole
CID 155858661
5-bromo-2-methyltriazole-4-sulfonyl chloride
CID 155819637
1-(5-bromo-2-methyltriazol-4-yl)-N-methylmethanamine
CID 164903023
2-(5-bromo-2-methyltriazol-4-yl)acetaldehyde
CID 170348063
3-bromo-5-chloro-1-methylpyrazol-4-amine
CID 84677979
tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate
CID 172615789
3,4-dibromo-1-tert-butyl-5-chloropyrazole
CID 153449605

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-(trideuteriomethyl)triazole?
The IUPAC name of 4,5-dibromo-2-(trideuteriomethyl)triazole (CID 138545022) is 4,5-dibromo-2-(trideuteriomethyl)triazole.
What is the SMILES notation for 4,5-dibromo-2-(trideuteriomethyl)triazole?
The canonical SMILES for 4,5-dibromo-2-(trideuteriomethyl)triazole is [2H]C([2H])([2H])n1nc(Br)c(Br)n1.
What is the InChIKey of 4,5-dibromo-2-(trideuteriomethyl)triazole?
The InChIKey is BNHACSBPYOBEEC-FIBGUPNXSA-N. The full InChI is InChI=1S/C3H3Br2N3/c1-8-6-2(4)3(5)7-8/h1H3/i1D3.
What are the key properties of 4,5-dibromo-2-(trideuteriomethyl)triazole?
4,5-dibromo-2-(trideuteriomethyl)triazole has a molecular weight of 243.90 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(trideuteriomethyl)triazole is sourced from PubChem (CID 138545022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).