4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione

C9H10ClN3OS2 — CID 106033962

IUPAC4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
SMILESOCc1n[nH]c(=S)n1CCc1ccc(Cl)s1
InChIInChI=1S/C9H10ClN3OS2/c10-7-2-1-6(16-7)3-4-13-8(5-14)11-12-9(13)15/h1-2,14H,3-5H2,(H,12,15)
InChIKeyHRJPPYJVDPCABJ-UHFFFAOYSA-N
MW275.79 g/mol
LogP2.39
Rot. Bonds4

About 4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione

4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 106033962) has the molecular formula C9H10ClN3OS2 and a molecular weight of 275.79 g/mol. Its IUPAC name is 4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID106033962
Molecular FormulaC9H10ClN3OS2
Molecular Weight275.79 g/mol
Exact Mass275.00
IUPAC Name4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
SMILESOCc1n[nH]c(=S)n1CCc1ccc(Cl)s1
InChIInChI=1S/C9H10ClN3OS2/c10-7-2-1-6(16-7)3-4-13-8(5-14)11-12-9(13)15/h1-2,14H,3-5H2,(H,12,15)
InChIKeyHRJPPYJVDPCABJ-UHFFFAOYSA-N
XLogP2.39
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.79
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106040067
3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione
CID 15671179
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
6-bromo-3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106034767
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 106034004
3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
CID 107816818
1-[2-(5-chlorothiophen-2-yl)ethyl]benzimidazol-2-amine
CID 106035956
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 43017400
3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 17285000
4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 167846394
3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
CID 114701108

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione (CID 106033962) is 4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione is OCc1n[nH]c(=S)n1CCc1ccc(Cl)s1.
What is the InChIKey of 4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HRJPPYJVDPCABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3OS2/c10-7-2-1-6(16-7)3-4-13-8(5-14)11-12-9(13)15/h1-2,14H,3-5H2,(H,12,15).
What are the key properties of 4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 275.79 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106033962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).