2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole

C6H7N5S2 — CID 131063946

IUPAC2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole
SMILESCSc1nnc(Cn2cncn2)s1
InChIInChI=1S/C6H7N5S2/c1-12-6-10-9-5(13-6)2-11-4-7-3-8-11/h3-4H,2H2,1H3
InChIKeyZKNIBYVSTFXYJO-UHFFFAOYSA-N
MW213.29 g/mol
LogP0.90
Rot. Bonds3

About 2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole

2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole (PubChem CID 131063946) has the molecular formula C6H7N5S2 and a molecular weight of 213.29 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole
PubChem CID131063946
Molecular FormulaC6H7N5S2
Molecular Weight213.29 g/mol
Exact Mass213.01
IUPAC Name2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole
SMILESCSc1nnc(Cn2cncn2)s1
InChIInChI=1S/C6H7N5S2/c1-12-6-10-9-5(13-6)2-11-4-7-3-8-11/h3-4H,2H2,1H3
InChIKeyZKNIBYVSTFXYJO-UHFFFAOYSA-N
XLogP0.90
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.29
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole (CID 131063946) is 2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole is CSc1nnc(Cn2cncn2)s1.
What is the InChIKey of 2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole?
The InChIKey is ZKNIBYVSTFXYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5S2/c1-12-6-10-9-5(13-6)2-11-4-7-3-8-11/h3-4H,2H2,1H3.
What are the key properties of 2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole?
2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole has a molecular weight of 213.29 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 131063946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).