2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole

C13H13N5S3 — CID 71970035

IUPAC2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(SC(C)c2cn(-c3ccccc3)nn2)s1
InChIInChI=1S/C13H13N5S3/c1-9(20-13-16-15-12(19-2)21-13)11-8-18(17-14-11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyWSHDZOJUMGQHQS-UHFFFAOYSA-N
MW335.48 g/mol
LogP3.69
Rot. Bonds5

About 2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole

2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole (PubChem CID 71970035) has the molecular formula C13H13N5S3 and a molecular weight of 335.48 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole
PubChem CID71970035
Molecular FormulaC13H13N5S3
Molecular Weight335.48 g/mol
Exact Mass335.03
IUPAC Name2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(SC(C)c2cn(-c3ccccc3)nn2)s1
InChIInChI=1S/C13H13N5S3/c1-9(20-13-16-15-12(19-2)21-13)11-8-18(17-14-11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyWSHDZOJUMGQHQS-UHFFFAOYSA-N
XLogP3.69
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole (CID 71970035) is 2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole is CSc1nnc(SC(C)c2cn(-c3ccccc3)nn2)s1.
What is the InChIKey of 2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is WSHDZOJUMGQHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S3/c1-9(20-13-16-15-12(19-2)21-13)11-8-18(17-14-11)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole?
2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 335.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 71970035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).