[(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride

C10H12BrClN4 — CID 86668958

IUPAC[(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride
SMILESCn1cc([C@@H]([NH3+])c2ccc(Br)cc2)nn1.[Cl-]
InChIInChI=1S/C10H11BrN4.ClH/c1-15-6-9(13-14-15)10(12)7-2-4-8(11)5-3-7;/h2-6,10H,12H2,1H3;1H/t10-;/m0./s1
InChIKeyABIYJPCIZGZLMK-PPHPATTJSA-N
MW303.59 g/mol
LogP-2.09
Rot. Bonds2

About [(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride

[(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride (PubChem CID 86668958) has the molecular formula C10H12BrClN4 and a molecular weight of 303.59 g/mol. Its IUPAC name is [(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride.

Molecular Properties

Compound Name[(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride
PubChem CID86668958
Molecular FormulaC10H12BrClN4
Molecular Weight303.59 g/mol
Exact Mass301.99
IUPAC Name[(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride
SMILESCn1cc([C@@H]([NH3+])c2ccc(Br)cc2)nn1.[Cl-]
InChIInChI=1S/C10H11BrN4.ClH/c1-15-6-9(13-14-15)10(12)7-2-4-8(11)5-3-7;/h2-6,10H,12H2,1H3;1H/t10-;/m0./s1
InChIKeyABIYJPCIZGZLMK-PPHPATTJSA-N
XLogP-2.09
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.59
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride?
The IUPAC name of [(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride (CID 86668958) is [(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride.
What is the SMILES notation for [(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride?
The canonical SMILES for [(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride is Cn1cc([C@@H]([NH3+])c2ccc(Br)cc2)nn1.[Cl-].
What is the InChIKey of [(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride?
The InChIKey is ABIYJPCIZGZLMK-PPHPATTJSA-N. The full InChI is InChI=1S/C10H11BrN4.ClH/c1-15-6-9(13-14-15)10(12)7-2-4-8(11)5-3-7;/h2-6,10H,12H2,1H3;1H/t10-;/m0./s1.
What are the key properties of [(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride?
[(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride has a molecular weight of 303.59 g/mol, XLogP of -2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-bromophenyl)-(1-methyltriazol-4-yl)methyl]azanium chloride is sourced from PubChem (CID 86668958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).