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

C14H18ClN3OS — CID 18283576

IUPAC3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C14H18ClN3OS/c1-2-3-4-9-18-13(16-17-14(18)20)10-19-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,17,20)
InChIKeyQEWRIQFPZDZZNA-UHFFFAOYSA-N
MW311.84 g/mol
LogP4.36
Rot. Bonds7

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

3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione (PubChem CID 18283576) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione
PubChem CID18283576
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C14H18ClN3OS/c1-2-3-4-9-18-13(16-17-14(18)20)10-19-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,17,20)
InChIKeyQEWRIQFPZDZZNA-UHFFFAOYSA-N
XLogP4.36
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione (CID 18283576) is 3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione is CCCCCn1c(COc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QEWRIQFPZDZZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-2-3-4-9-18-13(16-17-14(18)20)10-19-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,17,20).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione has a molecular weight of 311.84 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-pentyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18283576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).