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

C12H7ClIN3S2 — CID 107636709

IUPAC4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1-c1ccc(Cl)cc1I
InChIInChI=1S/C12H7ClIN3S2/c13-7-3-4-9(8(14)6-7)17-11(15-16-12(17)18)10-2-1-5-19-10/h1-6H,(H,16,18)
InChIKeyHNMVMJLDTPHMFX-UHFFFAOYSA-N
MW419.70 g/mol
LogP4.92
Rot. Bonds2

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

4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 107636709) has the molecular formula C12H7ClIN3S2 and a molecular weight of 419.70 g/mol. Its IUPAC name is 4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID107636709
Molecular FormulaC12H7ClIN3S2
Molecular Weight419.70 g/mol
Exact Mass418.88
IUPAC Name4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1-c1ccc(Cl)cc1I
InChIInChI=1S/C12H7ClIN3S2/c13-7-3-4-9(8(14)6-7)17-11(15-16-12(17)18)10-2-1-5-19-10/h1-6H,(H,16,18)
InChIKeyHNMVMJLDTPHMFX-UHFFFAOYSA-N
XLogP4.92
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.70
LogP ≤ 54.92
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

4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 104727484
4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 28830678
4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107592991
4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 142163527
4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114254560
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile
CID 29074067
4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 748078
4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 63794475
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107637625
4-(dimethylamino)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83018416
4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073874

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 107636709) is 4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccs2)n1-c1ccc(Cl)cc1I.
What is the InChIKey of 4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is HNMVMJLDTPHMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClIN3S2/c13-7-3-4-9(8(14)6-7)17-11(15-16-12(17)18)10-2-1-5-19-10/h1-6H,(H,16,18).
What are the key properties of 4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 419.70 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107636709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).