4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

C13H16ClN3OS — CID 4637286

IUPAC4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H16ClN3OS/c1-2-3-8-17-12(15-16-13(17)19)9-18-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,19)
InChIKeyAEROGEQLUCLNFJ-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.97
Rot. Bonds6

About 4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4637286) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID4637286
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H16ClN3OS/c1-2-3-8-17-12(15-16-13(17)19)9-18-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,19)
InChIKeyAEROGEQLUCLNFJ-UHFFFAOYSA-N
XLogP3.97
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 4637286) is 4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is CCCCn1c(COc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AEROGEQLUCLNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-2-3-8-17-12(15-16-13(17)19)9-18-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,19).
What are the key properties of 4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 297.81 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4637286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).