2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole

C14H10ClN3S2 — CID 2731956

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole
SMILESClc1ccc(CSc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C14H10ClN3S2/c15-12-3-1-10(2-4-12)9-19-14-18-17-13(20-14)11-5-7-16-8-6-11/h1-8H,9H2
InChIKeyPOQKNVLGFHBPOP-UHFFFAOYSA-N
MW319.84 g/mol
LogP4.55
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole

2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole (PubChem CID 2731956) has the molecular formula C14H10ClN3S2 and a molecular weight of 319.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole
PubChem CID2731956
Molecular FormulaC14H10ClN3S2
Molecular Weight319.84 g/mol
Exact Mass319.00
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole
SMILESClc1ccc(CSc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C14H10ClN3S2/c15-12-3-1-10(2-4-12)9-19-14-18-17-13(20-14)11-5-7-16-8-6-11/h1-8H,9H2
InChIKeyPOQKNVLGFHBPOP-UHFFFAOYSA-N
XLogP4.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole (CID 2731956) is 2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole is Clc1ccc(CSc2nnc(-c3ccncc3)s2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole?
The InChIKey is POQKNVLGFHBPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3S2/c15-12-3-1-10(2-4-12)9-19-14-18-17-13(20-14)11-5-7-16-8-6-11/h1-8H,9H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole has a molecular weight of 319.84 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole is sourced from PubChem (CID 2731956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).