1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione

C8H16ClN3S — CID 22452550

IUPAC1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCl.Cn1cn[nH]c1=S
InChIInChI=1S/C5H11Cl.C3H5N3S/c1-2-3-4-5-6;1-6-2-4-5-3(6)7/h2-5H2,1H3;2H,1H3,(H,5,7)
InChIKeyVRBHBRUSQNUSQQ-UHFFFAOYSA-N
MW221.76 g/mol
LogP2.89
Rot. Bonds3

About 1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione

1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 22452550) has the molecular formula C8H16ClN3S and a molecular weight of 221.76 g/mol. Its IUPAC name is 1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID22452550
Molecular FormulaC8H16ClN3S
Molecular Weight221.76 g/mol
Exact Mass221.08
IUPAC Name1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCl.Cn1cn[nH]c1=S
InChIInChI=1S/C5H11Cl.C3H5N3S/c1-2-3-4-5-6;1-6-2-4-5-3(6)7/h2-5H2,1H3;2H,1H3,(H,5,7)
InChIKeyVRBHBRUSQNUSQQ-UHFFFAOYSA-N
XLogP2.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione
CID 23459241
4-octan-4-yl-1H-1,2,4-triazole-5-thione
CID 106019341
1-chlorononane
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1-chloropentadecane
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1-chloropentane;tetracosane
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1-chloropentane;octacosane
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1-chloropentane;ethane
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1-chloropentane;2-methylpropane;hydrobromide
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CID 87162953
CID 87162953
1-chloropentane;zirconium;octahydrate
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CID 173313037

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione (CID 22452550) is 1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione is CCCCCCl.Cn1cn[nH]c1=S.
What is the InChIKey of 1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VRBHBRUSQNUSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl.C3H5N3S/c1-2-3-4-5-6;1-6-2-4-5-3(6)7/h2-5H2,1H3;2H,1H3,(H,5,7).
What are the key properties of 1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione?
1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 221.76 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22452550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).