5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole

C5H3ClN4S2 — CID 18708337

IUPAC5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
SMILESClc1cnc(Sc2ncn[nH]2)s1
InChIInChI=1S/C5H3ClN4S2/c6-3-1-7-5(11-3)12-4-8-2-9-10-4/h1-2H,(H,8,9,10)
InChIKeyAGGURADRVGMRJI-UHFFFAOYSA-N
MW218.69 g/mol
LogP2.07
Rot. Bonds2

About 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole

5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole (PubChem CID 18708337) has the molecular formula C5H3ClN4S2 and a molecular weight of 218.69 g/mol. Its IUPAC name is 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
PubChem CID18708337
Molecular FormulaC5H3ClN4S2
Molecular Weight218.69 g/mol
Exact Mass217.95
IUPAC Name5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
SMILESClc1cnc(Sc2ncn[nH]2)s1
InChIInChI=1S/C5H3ClN4S2/c6-3-1-7-5(11-3)12-4-8-2-9-10-4/h1-2H,(H,8,9,10)
InChIKeyAGGURADRVGMRJI-UHFFFAOYSA-N
XLogP2.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
The IUPAC name of 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole (CID 18708337) is 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
The canonical SMILES for 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole is Clc1cnc(Sc2ncn[nH]2)s1.
What is the InChIKey of 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
The InChIKey is AGGURADRVGMRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN4S2/c6-3-1-7-5(11-3)12-4-8-2-9-10-4/h1-2H,(H,8,9,10).
What are the key properties of 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole has a molecular weight of 218.69 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 18708337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).