5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione

C7H6IN3S2 — CID 104602025

IUPAC5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2csc(I)c2)nc1=S
InChIInChI=1S/C7H6IN3S2/c1-11-7(12)9-6(10-11)4-2-5(8)13-3-4/h2-3H,1H3,(H,9,10,12)
InChIKeyINRPPHIYFWVIHQ-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.81
Rot. Bonds1

About 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione

5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104602025) has the molecular formula C7H6IN3S2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104602025
Molecular FormulaC7H6IN3S2
Molecular Weight323.18 g/mol
Exact Mass322.90
IUPAC Name5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2csc(I)c2)nc1=S
InChIInChI=1S/C7H6IN3S2/c1-11-7(12)9-6(10-11)4-2-5(8)13-3-4/h2-3H,1H3,(H,9,10,12)
InChIKeyINRPPHIYFWVIHQ-UHFFFAOYSA-N
XLogP2.81
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.81
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'}

Analyze 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione with MolForge

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Related Compounds

5-Thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione
CID 18935423
2,3-Dimethyl-5-thiophen-3-yl-1,3-dihydro-1,2,4-triazole
CID 134314490
N-amino-N'-methylthiophene-3-carboximidamide
CID 61361049
N-amino-N'-ethylthiophene-3-carboximidamide
CID 61362681
N-amino-5-iodo-N'-methylthiophene-3-carboximidamide
CID 79684165
N-amino-N'-ethyl-5-iodothiophene-3-carboximidamide
CID 79684166
N-amino-5-iodo-N'-propylthiophene-3-carboximidamide
CID 79684245
N-amino-5-iodo-N'-propan-2-ylthiophene-3-carboximidamide
CID 79684246
N-amino-N'-tert-butyl-5-iodothiophene-3-carboximidamide
CID 79684329
4-amino-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 79693634
5-(5-Iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 79693896
2-methyl-5-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-3-thione
CID 104601871

Frequently Asked Questions

What is the IUPAC name of 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 104602025) is 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2csc(I)c2)nc1=S.
What is the InChIKey of 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is INRPPHIYFWVIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IN3S2/c1-11-7(12)9-6(10-11)4-2-5(8)13-3-4/h2-3H,1H3,(H,9,10,12).
What are the key properties of 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 323.18 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104602025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).