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

C6H5ClN4S2 — CID 18707776

IUPAC5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCn1cnnc1Sc1ncc(Cl)s1
InChIInChI=1S/C6H5ClN4S2/c1-11-3-9-10-5(11)13-6-8-2-4(7)12-6/h2-3H,1H3
InChIKeyXXWLGAOBNWSXTM-UHFFFAOYSA-N
MW232.72 g/mol
LogP2.08
Rot. Bonds2

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

5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (PubChem CID 18707776) has the molecular formula C6H5ClN4S2 and a molecular weight of 232.72 g/mol. Its IUPAC name is 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
PubChem CID18707776
Molecular FormulaC6H5ClN4S2
Molecular Weight232.72 g/mol
Exact Mass231.96
IUPAC Name5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCn1cnnc1Sc1ncc(Cl)s1
InChIInChI=1S/C6H5ClN4S2/c1-11-3-9-10-5(11)13-6-8-2-4(7)12-6/h2-3H,1H3
InChIKeyXXWLGAOBNWSXTM-UHFFFAOYSA-N
XLogP2.08
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.72
LogP ≤ 52.08
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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Related Compounds

5-Methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707535
3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine
CID 18707729
5-Chloro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18707744
5-Chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707803
5-Chloro-2-(1-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18707829
5-Chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
CID 18707876
5-Chloro-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708308
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18708332
5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
CID 18708337
2-(1-Tert-butyltetrazol-5-yl)sulfanyl-5-chloro-1,3-thiazole
CID 18708642
2-(1-Butyltetrazol-5-yl)sulfanyl-5-chloro-1,3-thiazole
CID 18708819
5-Chloro-2-(1-ethyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708929

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (CID 18707776) is 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is Cn1cnnc1Sc1ncc(Cl)s1.
What is the InChIKey of 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The InChIKey is XXWLGAOBNWSXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4S2/c1-11-3-9-10-5(11)13-6-8-2-4(7)12-6/h2-3H,1H3.
What are the key properties of 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole has a molecular weight of 232.72 g/mol, XLogP of 2.08, 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-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18707776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).