1-(thietan-2-yl)-1,2,4-triazole

C5H7N3S — CID 167313425

IUPAC1-(thietan-2-yl)-1,2,4-triazole
SMILESc1ncn(C2CCS2)n1
InChIInChI=1S/C5H7N3S/c1-2-9-5(1)8-4-6-3-7-8/h3-5H,1-2H2
InChIKeyKHMMUZBDWODMKS-UHFFFAOYSA-N
MW141.20 g/mol
LogP0.91
Rot. Bonds1

About 1-(thietan-2-yl)-1,2,4-triazole

1-(thietan-2-yl)-1,2,4-triazole (PubChem CID 167313425) has the molecular formula C5H7N3S and a molecular weight of 141.20 g/mol. Its IUPAC name is 1-(thietan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(thietan-2-yl)-1,2,4-triazole
PubChem CID167313425
Molecular FormulaC5H7N3S
Molecular Weight141.20 g/mol
Exact Mass141.04
IUPAC Name1-(thietan-2-yl)-1,2,4-triazole
SMILESc1ncn(C2CCS2)n1
InChIInChI=1S/C5H7N3S/c1-2-9-5(1)8-4-6-3-7-8/h3-5H,1-2H2
InChIKeyKHMMUZBDWODMKS-UHFFFAOYSA-N
XLogP0.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.20
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(thietan-2-yl)-1,2,4-triazole?
The IUPAC name of 1-(thietan-2-yl)-1,2,4-triazole (CID 167313425) is 1-(thietan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(thietan-2-yl)-1,2,4-triazole?
The canonical SMILES for 1-(thietan-2-yl)-1,2,4-triazole is c1ncn(C2CCS2)n1.
What is the InChIKey of 1-(thietan-2-yl)-1,2,4-triazole?
The InChIKey is KHMMUZBDWODMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S/c1-2-9-5(1)8-4-6-3-7-8/h3-5H,1-2H2.
What are the key properties of 1-(thietan-2-yl)-1,2,4-triazole?
1-(thietan-2-yl)-1,2,4-triazole has a molecular weight of 141.20 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thietan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 167313425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).