5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole

C8H12BrN3S — CID 104602643

IUPAC5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCC1(CBr)CC1
InChIInChI=1S/C8H12BrN3S/c1-12-7(10-6-11-12)13-5-8(4-9)2-3-8/h6H,2-5H2,1H3
InChIKeyYWOOXTDYKMMTAT-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.08
Rot. Bonds4

About 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole

5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole (PubChem CID 104602643) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole
PubChem CID104602643
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCC1(CBr)CC1
InChIInChI=1S/C8H12BrN3S/c1-12-7(10-6-11-12)13-5-8(4-9)2-3-8/h6H,2-5H2,1H3
InChIKeyYWOOXTDYKMMTAT-UHFFFAOYSA-N
XLogP2.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.08
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

1-Methyl-5-(3-methylbutylsulfanyl)-1,2,4-triazole
CID 124098992
3-(4-Bromobutylsulfanyl)-4-methyl-1,2,4-triazole
CID 43445918
3-(3-Bromopropylsulfanyl)-4-methyl-1,2,4-triazole
CID 43445919
3-(5-Bromopentylsulfanyl)-4-methyl-1,2,4-triazole
CID 64203948
3-(3-Bromo-2-methylpropyl)sulfanyl-4-methyl-1,2,4-triazole
CID 64995898
3-[2-(Bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole
CID 64998426
3-(3-Bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole
CID 64999958
3-[2-(Bromomethyl)butylsulfanyl]-4-methyl-1,2,4-triazole
CID 64999959
3-[[1-(Bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole
CID 65008065
3-[2-(Bromomethyl)pentylsulfanyl]-4-methyl-1,2,4-triazole
CID 65010938
3-[2-(Bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole
CID 65011831
5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole
CID 65013425

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole (CID 104602643) is 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole is Cn1ncnc1SCC1(CBr)CC1.
What is the InChIKey of 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole?
The InChIKey is YWOOXTDYKMMTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-12-7(10-6-11-12)13-5-8(4-9)2-3-8/h6H,2-5H2,1H3.
What are the key properties of 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole?
5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole has a molecular weight of 262.18 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 104602643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).