5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole

C4H2ClN5S — CID 65267308

IUPAC5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
SMILESClc1nc(-c2ncn[nH]2)ns1
InChIInChI=1S/C4H2ClN5S/c5-4-8-3(10-11-4)2-6-1-7-9-2/h1H,(H,6,7,9)
InChIKeyJAYYTTIZZKOXPH-UHFFFAOYSA-N
MW187.62 g/mol
LogP0.98
Rot. Bonds1

About 5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole

5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole (PubChem CID 65267308) has the molecular formula C4H2ClN5S and a molecular weight of 187.62 g/mol. Its IUPAC name is 5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
PubChem CID65267308
Molecular FormulaC4H2ClN5S
Molecular Weight187.62 g/mol
Exact Mass186.97
IUPAC Name5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
SMILESClc1nc(-c2ncn[nH]2)ns1
InChIInChI=1S/C4H2ClN5S/c5-4-8-3(10-11-4)2-6-1-7-9-2/h1H,(H,6,7,9)
InChIKeyJAYYTTIZZKOXPH-UHFFFAOYSA-N
XLogP0.98
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.62
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole (CID 65267308) is 5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole is Clc1nc(-c2ncn[nH]2)ns1.
What is the InChIKey of 5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The InChIKey is JAYYTTIZZKOXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClN5S/c5-4-8-3(10-11-4)2-6-1-7-9-2/h1H,(H,6,7,9).
What are the key properties of 5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole has a molecular weight of 187.62 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 65267308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).