5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole

C7H7ClN4S2 — CID 18707803

IUPAC5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCc1nnc(Sc2ncc(Cl)s2)n1C
InChIInChI=1S/C7H7ClN4S2/c1-4-10-11-6(12(4)2)14-7-9-3-5(8)13-7/h3H,1-2H3
InChIKeyQXMFBAFOTMDRHE-UHFFFAOYSA-N
MW246.75 g/mol
LogP2.38
Rot. Bonds2

About 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole

5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (PubChem CID 18707803) has the molecular formula C7H7ClN4S2 and a molecular weight of 246.75 g/mol. Its IUPAC name is 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
PubChem CID18707803
Molecular FormulaC7H7ClN4S2
Molecular Weight246.75 g/mol
Exact Mass245.98
IUPAC Name5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCc1nnc(Sc2ncc(Cl)s2)n1C
InChIInChI=1S/C7H7ClN4S2/c1-4-10-11-6(12(4)2)14-7-9-3-5(8)13-7/h3H,1-2H3
InChIKeyQXMFBAFOTMDRHE-UHFFFAOYSA-N
XLogP2.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.75
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (CID 18707803) is 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is Cc1nnc(Sc2ncc(Cl)s2)n1C.
What is the InChIKey of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The InChIKey is QXMFBAFOTMDRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4S2/c1-4-10-11-6(12(4)2)14-7-9-3-5(8)13-7/h3H,1-2H3.
What are the key properties of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole has a molecular weight of 246.75 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18707803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).