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

C13H8ClIN4S — CID 107607141

IUPAC4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1-c1ccc(I)cc1Cl
InChIInChI=1S/C13H8ClIN4S/c14-10-7-9(15)1-2-11(10)19-12(17-18-13(19)20)8-3-5-16-6-4-8/h1-7H,(H,18,20)
InChIKeySYJJGKVESINQPA-UHFFFAOYSA-N
MW414.66 g/mol
LogP4.25
Rot. Bonds2

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

4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 107607141) has the molecular formula C13H8ClIN4S and a molecular weight of 414.66 g/mol. Its IUPAC name is 4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID107607141
Molecular FormulaC13H8ClIN4S
Molecular Weight414.66 g/mol
Exact Mass413.92
IUPAC Name4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1-c1ccc(I)cc1Cl
InChIInChI=1S/C13H8ClIN4S/c14-10-7-9(15)1-2-11(10)19-12(17-18-13(19)20)8-3-5-16-6-4-8/h1-7H,(H,18,20)
InChIKeySYJJGKVESINQPA-UHFFFAOYSA-N
XLogP4.25
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.66
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
CID 107809028
4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 748078
4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 104724552
4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 107607143
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 969943
4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 738544
4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 107622235
4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 917341
4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5300374
4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 79050145
3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
CID 54581359
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 107607141) is 4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1-c1ccc(I)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SYJJGKVESINQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClIN4S/c14-10-7-9(15)1-2-11(10)19-12(17-18-13(19)20)8-3-5-16-6-4-8/h1-7H,(H,18,20).
What are the key properties of 4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 414.66 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107607141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).