4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione

C10H9ClIN3S — CID 107607143

IUPAC4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1ccc(I)cc1Cl
InChIInChI=1S/C10H9ClIN3S/c1-2-9-13-14-10(16)15(9)8-4-3-6(12)5-7(8)11/h3-5H,2H2,1H3,(H,14,16)
InChIKeyRLTWEBZNUHKOOD-UHFFFAOYSA-N
MW365.63 g/mol
LogP3.75
Rot. Bonds2

About 4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione

4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 107607143) has the molecular formula C10H9ClIN3S and a molecular weight of 365.63 g/mol. Its IUPAC name is 4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID107607143
Molecular FormulaC10H9ClIN3S
Molecular Weight365.63 g/mol
Exact Mass364.93
IUPAC Name4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1ccc(I)cc1Cl
InChIInChI=1S/C10H9ClIN3S/c1-2-9-13-14-10(16)15(9)8-4-3-6(12)5-7(8)11/h3-5H,2H2,1H3,(H,14,16)
InChIKeyRLTWEBZNUHKOOD-UHFFFAOYSA-N
XLogP3.75
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 107607141
4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114257660
3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 131181901
3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
CID 64574516
4-(3,4-dichlorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 17372157
4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5300374
3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 107607187
4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 104724553
4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114260592
3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
CID 55115405
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
2-chloro-1-ethyl-4-iodobenzene
CID 71044998

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione (CID 107607143) is 4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1-c1ccc(I)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RLTWEBZNUHKOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClIN3S/c1-2-9-13-14-10(16)15(9)8-4-3-6(12)5-7(8)11/h3-5H,2H2,1H3,(H,14,16).
What are the key properties of 4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 365.63 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107607143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).