4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione

C12H14IN3S — CID 114257660

IUPAC4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1cc(I)ccc1C
InChIInChI=1S/C12H14IN3S/c1-3-4-11-14-15-12(17)16(11)10-7-9(13)6-5-8(10)2/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyGZBYHCLWUDCRIL-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.80
Rot. Bonds3

About 4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 114257660) has the molecular formula C12H14IN3S and a molecular weight of 359.24 g/mol. Its IUPAC name is 4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID114257660
Molecular FormulaC12H14IN3S
Molecular Weight359.24 g/mol
Exact Mass359.00
IUPAC Name4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1cc(I)ccc1C
InChIInChI=1S/C12H14IN3S/c1-3-4-11-14-15-12(17)16(11)10-7-9(13)6-5-8(10)2/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyGZBYHCLWUDCRIL-UHFFFAOYSA-N
XLogP3.80
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.80
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-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 63334890
4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114260592
4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 62812005
4-(3-ethyl-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114250415
4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 107607143
4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 104724553
4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
CID 4072251
4-(3,4-dichlorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 17372157
4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 18524371
4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114840151
4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile
CID 65485148
3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 131181901

Frequently Asked Questions

What is the IUPAC name of 4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 114257660) is 4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1-c1cc(I)ccc1C.
What is the InChIKey of 4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GZBYHCLWUDCRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3S/c1-3-4-11-14-15-12(17)16(11)10-7-9(13)6-5-8(10)2/h5-7H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 359.24 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114257660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).