2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole

C13H14N4S3 — CID 7895732

IUPAC2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCCn1c(CSc2nc3ccccc3s2)nnc1SC
InChIInChI=1S/C13H14N4S3/c1-3-17-11(15-16-12(17)18-2)8-19-13-14-9-6-4-5-7-10(9)20-13/h4-7H,3,8H2,1-2H3
InChIKeyRLYXXWDBCPTTHU-UHFFFAOYSA-N
MW322.48 g/mol
LogP3.92
Rot. Bonds5

About 2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole

2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 7895732) has the molecular formula C13H14N4S3 and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID7895732
Molecular FormulaC13H14N4S3
Molecular Weight322.48 g/mol
Exact Mass322.04
IUPAC Name2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCCn1c(CSc2nc3ccccc3s2)nnc1SC
InChIInChI=1S/C13H14N4S3/c1-3-17-11(15-16-12(17)18-2)8-19-13-14-9-6-4-5-7-10(9)20-13/h4-7H,3,8H2,1-2H3
InChIKeyRLYXXWDBCPTTHU-UHFFFAOYSA-N
XLogP3.92
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7895727
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 4810957
2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2390505
2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 2392422
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 4811961
5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 35167022
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2409328
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2431428
4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 16541653
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29169815
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 42965146
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 35730366

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole (CID 7895732) is 2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole is CCn1c(CSc2nc3ccccc3s2)nnc1SC.
What is the InChIKey of 2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is RLYXXWDBCPTTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S3/c1-3-17-11(15-16-12(17)18-2)8-19-13-14-9-6-4-5-7-10(9)20-13/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 322.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 7895732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).