5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole

C7H12BrN3S — CID 104602649

IUPAC5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
SMILESCC(CBr)CSc1ncnn1C
InChIInChI=1S/C7H12BrN3S/c1-6(3-8)4-12-7-9-5-10-11(7)2/h5-6H,3-4H2,1-2H3
InChIKeyTWQUIWFTSPRMIY-UHFFFAOYSA-N
MW250.16 g/mol
LogP1.94
Rot. Bonds4

About 5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole

5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole (PubChem CID 104602649) has the molecular formula C7H12BrN3S and a molecular weight of 250.16 g/mol. Its IUPAC name is 5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
PubChem CID104602649
Molecular FormulaC7H12BrN3S
Molecular Weight250.16 g/mol
Exact Mass248.99
IUPAC Name5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
SMILESCC(CBr)CSc1ncnn1C
InChIInChI=1S/C7H12BrN3S/c1-6(3-8)4-12-7-9-5-10-11(7)2/h5-6H,3-4H2,1-2H3
InChIKeyTWQUIWFTSPRMIY-UHFFFAOYSA-N
XLogP1.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 51.94
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

5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
N-[2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopropanamine
CID 104603603
5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602646
1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 104602645
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 104604682
1-methoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 107511553
3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol
CID 104604845
N-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604673
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 104604703
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine
CID 104604645
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole
CID 104602643

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole (CID 104602649) is 5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole is CC(CBr)CSc1ncnn1C.
What is the InChIKey of 5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole?
The InChIKey is TWQUIWFTSPRMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3S/c1-6(3-8)4-12-7-9-5-10-11(7)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole?
5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole has a molecular weight of 250.16 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole is sourced from PubChem (CID 104602649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).