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

C11H8ClN3S2 — CID 694414

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2sc3ccccc3c2Cl)n[nH]c1=S
InChIInChI=1S/C11H8ClN3S2/c1-15-10(13-14-11(15)16)9-8(12)6-4-2-3-5-7(6)17-9/h2-5H,1H3,(H,14,16)
InChIKeyGIAKLMXLFBCDTC-UHFFFAOYSA-N
MW281.79 g/mol
LogP4.01
Rot. Bonds1

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

3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 694414) has the molecular formula C11H8ClN3S2 and a molecular weight of 281.79 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID694414
Molecular FormulaC11H8ClN3S2
Molecular Weight281.79 g/mol
Exact Mass280.98
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2sc3ccccc3c2Cl)n[nH]c1=S
InChIInChI=1S/C11H8ClN3S2/c1-15-10(13-14-11(15)16)9-8(12)6-4-2-3-5-7(6)17-9/h2-5H,1H3,(H,14,16)
InChIKeyGIAKLMXLFBCDTC-UHFFFAOYSA-N
XLogP4.01
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 694414) is 3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2sc3ccccc3c2Cl)n[nH]c1=S.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GIAKLMXLFBCDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S2/c1-15-10(13-14-11(15)16)9-8(12)6-4-2-3-5-7(6)17-9/h2-5H,1H3,(H,14,16).
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 281.79 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 694414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).