6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H10ClN5OS — CID 665584

IUPAC6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C15H10ClN5OS/c16-11-1-3-12(4-2-11)22-9-13-20-21-14(18-19-15(21)23-13)10-5-7-17-8-6-10/h1-8H,9H2
InChIKeyWQKDOLLJIOGYHA-UHFFFAOYSA-N
MW343.80 g/mol
LogP3.48
Rot. Bonds4

About 6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665584) has the molecular formula C15H10ClN5OS and a molecular weight of 343.80 g/mol. Its IUPAC name is 6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665584
Molecular FormulaC15H10ClN5OS
Molecular Weight343.80 g/mol
Exact Mass343.03
IUPAC Name6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C15H10ClN5OS/c16-11-1-3-12(4-2-11)22-9-13-20-21-14(18-19-15(21)23-13)10-5-7-17-8-6-10/h1-8H,9H2
InChIKeyWQKDOLLJIOGYHA-UHFFFAOYSA-N
XLogP3.48
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665584) is 6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1.
What is the InChIKey of 6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WQKDOLLJIOGYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5OS/c16-11-1-3-12(4-2-11)22-9-13-20-21-14(18-19-15(21)23-13)10-5-7-17-8-6-10/h1-8H,9H2.
What are the key properties of 6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 343.80 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).