6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H11BrN8S — CID 10741695

IUPAC6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nn3c(-c4ccncc4)nnc3s2)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN8S/c1-10-14(20-24-25(10)13-4-2-12(18)3-5-13)16-23-26-15(21-22-17(26)27-16)11-6-8-19-9-7-11/h2-9H,1H3
InChIKeyNFUWTTCNLSZRFB-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.57
Rot. Bonds3

About 6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 10741695) has the molecular formula C17H11BrN8S and a molecular weight of 439.30 g/mol. Its IUPAC name is 6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID10741695
Molecular FormulaC17H11BrN8S
Molecular Weight439.30 g/mol
Exact Mass438.00
IUPAC Name6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nn3c(-c4ccncc4)nnc3s2)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN8S/c1-10-14(20-24-25(10)13-4-2-12(18)3-5-13)16-23-26-15(21-22-17(26)27-16)11-6-8-19-9-7-11/h2-9H,1H3
InChIKeyNFUWTTCNLSZRFB-UHFFFAOYSA-N
XLogP3.57
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 10741695) is 6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nn3c(-c4ccncc4)nnc3s2)nnn1-c1ccc(Br)cc1.
What is the InChIKey of 6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NFUWTTCNLSZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN8S/c1-10-14(20-24-25(10)13-4-2-12(18)3-5-13)16-23-26-15(21-22-17(26)27-16)11-6-8-19-9-7-11/h2-9H,1H3.
What are the key properties of 6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 439.30 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 10741695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).