4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole

C8H12BrN3S — CID 107052461

IUPAC4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole
SMILESCn1cc(CC2CSCC2Br)nn1
InChIInChI=1S/C8H12BrN3S/c1-12-3-7(10-11-12)2-6-4-13-5-8(6)9/h3,6,8H,2,4-5H2,1H3
InChIKeyKELLHTBBUVDKSQ-UHFFFAOYSA-N
MW262.18 g/mol
LogP1.48
Rot. Bonds2

About 4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole

4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole (PubChem CID 107052461) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole
PubChem CID107052461
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole
SMILESCn1cc(CC2CSCC2Br)nn1
InChIInChI=1S/C8H12BrN3S/c1-12-3-7(10-11-12)2-6-4-13-5-8(6)9/h3,6,8H,2,4-5H2,1H3
InChIKeyKELLHTBBUVDKSQ-UHFFFAOYSA-N
XLogP1.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorothiolan-3-yl)methyl]-1-methyltriazole
CID 107052459
2-methyl-3-[(1-methyltriazol-4-yl)methyl]cyclopentan-1-ol
CID 107055028
2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107058978
4,4-dimethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexan-1-amine
CID 107059021
[4,4-dimethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexyl]methanamine
CID 107059071
N-methyl-1-[4-methyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexyl]methanamine
CID 107059268
3-methyl-2-[(1-methyltriazol-4-yl)methyl]piperidine
CID 107054729
N-methyl-3-[(1-methyltriazol-4-yl)methyl]cycloheptan-1-amine
CID 107054887
ethane;4-ethyl-1-methyltriazole
CID 143593274
2-[(1-methyltriazol-4-yl)methyl]cyclopentan-1-one
CID 107044513
4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107058992
3-bromo-4-[(4-bromophenyl)methyl]thiolane
CID 83191564

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole?
The IUPAC name of 4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole (CID 107052461) is 4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole.
What is the SMILES notation for 4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole?
The canonical SMILES for 4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole is Cn1cc(CC2CSCC2Br)nn1.
What is the InChIKey of 4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole?
The InChIKey is KELLHTBBUVDKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-12-3-7(10-11-12)2-6-4-13-5-8(6)9/h3,6,8H,2,4-5H2,1H3.
What are the key properties of 4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole?
4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole has a molecular weight of 262.18 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiolan-3-yl)methyl]-1-methyltriazole is sourced from PubChem (CID 107052461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).