3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C15H13N7S — CID 133379823

IUPAC3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nnc2ccc(NCc3nnc(-c4ccccc4)s3)nn12
InChIInChI=1S/C15H13N7S/c1-10-17-18-13-8-7-12(21-22(10)13)16-9-14-19-20-15(23-14)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,21)
InChIKeyFOGMUSBHSZHFIT-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.56
Rot. Bonds4

About 3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133379823) has the molecular formula C15H13N7S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133379823
Molecular FormulaC15H13N7S
Molecular Weight323.38 g/mol
Exact Mass323.10
IUPAC Name3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nnc2ccc(NCc3nnc(-c4ccccc4)s3)nn12
InChIInChI=1S/C15H13N7S/c1-10-17-18-13-8-7-12(21-22(10)13)16-9-14-19-20-15(23-14)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,21)
InChIKeyFOGMUSBHSZHFIT-UHFFFAOYSA-N
XLogP2.56
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133379823) is 3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1nnc2ccc(NCc3nnc(-c4ccccc4)s3)nn12.
What is the InChIKey of 3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is FOGMUSBHSZHFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7S/c1-10-17-18-13-8-7-12(21-22(10)13)16-9-14-19-20-15(23-14)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,21).
What are the key properties of 3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 323.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133379823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).