3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole

C9H16ClN3S — CID 63500035

IUPAC3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCCCCCCl)n1C
InChIInChI=1S/C9H16ClN3S/c1-8-11-12-9(13(8)2)14-7-5-3-4-6-10/h3-7H2,1-2H3
InChIKeyKXSXAVZYNFAOHS-UHFFFAOYSA-N
MW233.77 g/mol
LogP2.62
Rot. Bonds6

About 3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole

3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole (PubChem CID 63500035) has the molecular formula C9H16ClN3S and a molecular weight of 233.77 g/mol. Its IUPAC name is 3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole
PubChem CID63500035
Molecular FormulaC9H16ClN3S
Molecular Weight233.77 g/mol
Exact Mass233.08
IUPAC Name3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCCCCCCl)n1C
InChIInChI=1S/C9H16ClN3S/c1-8-11-12-9(13(8)2)14-7-5-3-4-6-10/h3-7H2,1-2H3
InChIKeyKXSXAVZYNFAOHS-UHFFFAOYSA-N
XLogP2.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.77
LogP ≤ 52.62
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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166
2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine
CID 121304692
5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
CID 44627895
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine
CID 63516480
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 65255504
3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 91755519
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol
CID 64806328
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine
CID 63515327
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine
CID 106808403
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole (CID 63500035) is 3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole is Cc1nnc(SCCCCCCl)n1C.
What is the InChIKey of 3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
The InChIKey is KXSXAVZYNFAOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S/c1-8-11-12-9(13(8)2)14-7-5-3-4-6-10/h3-7H2,1-2H3.
What are the key properties of 3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole has a molecular weight of 233.77 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 63500035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).