5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole

C8H14ClN3S — CID 104602624

IUPAC5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCCCCCCl
InChIInChI=1S/C8H14ClN3S/c1-12-8(10-7-11-12)13-6-4-2-3-5-9/h7H,2-6H2,1H3
InChIKeyZLKXOTMZVNQZAG-UHFFFAOYSA-N
MW219.74 g/mol
LogP2.32
Rot. Bonds6

About 5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole

5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole (PubChem CID 104602624) has the molecular formula C8H14ClN3S and a molecular weight of 219.74 g/mol. Its IUPAC name is 5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
PubChem CID104602624
Molecular FormulaC8H14ClN3S
Molecular Weight219.74 g/mol
Exact Mass219.06
IUPAC Name5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCCCCCCl
InChIInChI=1S/C8H14ClN3S/c1-12-8(10-7-11-12)13-6-4-2-3-5-9/h7H,2-6H2,1H3
InChIKeyZLKXOTMZVNQZAG-UHFFFAOYSA-N
XLogP2.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.74
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602646
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine
CID 104604049
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol
CID 104604840
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine
CID 104604121
2-methyl-2-(methylamino)-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 104604816
1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 104602645
4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
CID 104588387
3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol
CID 106811670
3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole
CID 63500035
methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate
CID 104603903

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole (CID 104602624) is 5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole is Cn1ncnc1SCCCCCCl.
What is the InChIKey of 5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole?
The InChIKey is ZLKXOTMZVNQZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3S/c1-12-8(10-7-11-12)13-6-4-2-3-5-9/h7H,2-6H2,1H3.
What are the key properties of 5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole?
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole has a molecular weight of 219.74 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 104602624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).