5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole

C14H8ClN5S3 — CID 2746676

IUPAC5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole
SMILESClc1ccc(-c2nc(Sc3nc(-c4cccs4)ns3)n[nH]2)cc1
InChIInChI=1S/C14H8ClN5S3/c15-9-5-3-8(4-6-9)11-16-13(19-18-11)22-14-17-12(20-23-14)10-2-1-7-21-10/h1-7H,(H,16,18,19)
InChIKeyKNQCJOSOMIISTM-UHFFFAOYSA-N
MW377.91 g/mol
LogP4.86
Rot. Bonds4

About 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole

5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole (PubChem CID 2746676) has the molecular formula C14H8ClN5S3 and a molecular weight of 377.91 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole
PubChem CID2746676
Molecular FormulaC14H8ClN5S3
Molecular Weight377.91 g/mol
Exact Mass376.96
IUPAC Name5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole
SMILESClc1ccc(-c2nc(Sc3nc(-c4cccs4)ns3)n[nH]2)cc1
InChIInChI=1S/C14H8ClN5S3/c15-9-5-3-8(4-6-9)11-16-13(19-18-11)22-14-17-12(20-23-14)10-2-1-7-21-10/h1-7H,(H,16,18,19)
InChIKeyKNQCJOSOMIISTM-UHFFFAOYSA-N
XLogP4.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole (CID 2746676) is 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole is Clc1ccc(-c2nc(Sc3nc(-c4cccs4)ns3)n[nH]2)cc1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole?
The InChIKey is KNQCJOSOMIISTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5S3/c15-9-5-3-8(4-6-9)11-16-13(19-18-11)22-14-17-12(20-23-14)10-2-1-7-21-10/h1-7H,(H,16,18,19).
What are the key properties of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole?
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole has a molecular weight of 377.91 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 2746676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).