[4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine

C12H13N5OS — CID 82048313

IUPAC[4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine
SMILESCOCc1nnc2sc(-c3ccc(CN)cc3)nn12
InChIInChI=1S/C12H13N5OS/c1-18-7-10-14-15-12-17(10)16-11(19-12)9-4-2-8(6-13)3-5-9/h2-5H,6-7,13H2,1H3
InChIKeyVMNCJZMBAHKUCL-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.46
Rot. Bonds4

About [4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine

[4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine (PubChem CID 82048313) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is [4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine
PubChem CID82048313
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name[4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine
SMILESCOCc1nnc2sc(-c3ccc(CN)cc3)nn12
InChIInChI=1S/C12H13N5OS/c1-18-7-10-14-15-12-17(10)16-11(19-12)9-4-2-8(6-13)3-5-9/h2-5H,6-7,13H2,1H3
InChIKeyVMNCJZMBAHKUCL-UHFFFAOYSA-N
XLogP1.46
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine?
The IUPAC name of [4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine (CID 82048313) is [4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine is COCc1nnc2sc(-c3ccc(CN)cc3)nn12.
What is the InChIKey of [4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine?
The InChIKey is VMNCJZMBAHKUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-18-7-10-14-15-12-17(10)16-11(19-12)9-4-2-8(6-13)3-5-9/h2-5H,6-7,13H2,1H3.
What are the key properties of [4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine?
[4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine has a molecular weight of 275.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine is sourced from PubChem (CID 82048313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).