azane;4-bromo-1-methyltriazole

C3H7BrN4 — CID 146597860

IUPACazane;4-bromo-1-methyltriazole
SMILESCn1cc(Br)nn1.N
InChIInChI=1S/C3H4BrN3.H3N/c1-7-2-3(4)5-6-7;/h2H,1H3;1H3
InChIKeyBAQWGUTVQILRKC-UHFFFAOYSA-N
MW179.02 g/mol
LogP0.74
Rot. Bonds

About azane;4-bromo-1-methyltriazole

azane;4-bromo-1-methyltriazole (PubChem CID 146597860) has the molecular formula C3H7BrN4 and a molecular weight of 179.02 g/mol. Its IUPAC name is azane;4-bromo-1-methyltriazole.

Molecular Properties

Compound Nameazane;4-bromo-1-methyltriazole
PubChem CID146597860
Molecular FormulaC3H7BrN4
Molecular Weight179.02 g/mol
Exact Mass177.99
IUPAC Nameazane;4-bromo-1-methyltriazole
SMILESCn1cc(Br)nn1.N
InChIInChI=1S/C3H4BrN3.H3N/c1-7-2-3(4)5-6-7;/h2H,1H3;1H3
InChIKeyBAQWGUTVQILRKC-UHFFFAOYSA-N
XLogP0.74
TPSA65.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.02
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[(3,5-dibromopyrazol-1-yl)methyl]-1-methyltriazole
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1-methyl-4-(2,4,4-trimethylpentan-2-yl)triazole
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4-(3-bromopropyl)-1-methyltriazole
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1-(4-bromotriazol-1-yl)-2-methylpropan-2-ol
CID 162341696
2,3-dimethyl-1-(1-methyltriazol-4-yl)butan-1-amine
CID 130603691
[(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride
CID 86668958
1-methyl-4-phenyltriazole
CID 11309663
ethane;1-(1-methyltriazol-4-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of azane;4-bromo-1-methyltriazole?
The IUPAC name of azane;4-bromo-1-methyltriazole (CID 146597860) is azane;4-bromo-1-methyltriazole.
What is the SMILES notation for azane;4-bromo-1-methyltriazole?
The canonical SMILES for azane;4-bromo-1-methyltriazole is Cn1cc(Br)nn1.N.
What is the InChIKey of azane;4-bromo-1-methyltriazole?
The InChIKey is BAQWGUTVQILRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrN3.H3N/c1-7-2-3(4)5-6-7;/h2H,1H3;1H3.
What are the key properties of azane;4-bromo-1-methyltriazole?
azane;4-bromo-1-methyltriazole has a molecular weight of 179.02 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-bromo-1-methyltriazole is sourced from PubChem (CID 146597860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).