3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H15N7OS — CID 666558

IUPAC3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C18H15N7OS/c1-26-13-8-6-12(7-9-13)10-17-22-25-16(20-21-18(25)27-17)11-24-15-5-3-2-4-14(15)19-23-24/h2-9H,10-11H2,1H3
InChIKeyNJEQJUNOWLUBFR-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.58
Rot. Bonds5

About 3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666558) has the molecular formula C18H15N7OS and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666558
Molecular FormulaC18H15N7OS
Molecular Weight377.43 g/mol
Exact Mass377.11
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C18H15N7OS/c1-26-13-8-6-12(7-9-13)10-17-22-25-16(20-21-18(25)27-17)11-24-15-5-3-2-4-14(15)19-23-24/h2-9H,10-11H2,1H3
InChIKeyNJEQJUNOWLUBFR-UHFFFAOYSA-N
XLogP2.58
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666558) is 3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NJEQJUNOWLUBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7OS/c1-26-13-8-6-12(7-9-13)10-17-22-25-16(20-21-18(25)27-17)11-24-15-5-3-2-4-14(15)19-23-24/h2-9H,10-11H2,1H3.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 377.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).