3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C12H10ClN5OS — CID 82554606

IUPAC3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(Cl)nn3c2=O)c(N)c1
InChIInChI=1S/C12H10ClN5OS/c1-6-2-3-7(8(14)4-6)5-9-10(19)18-12(16-15-9)20-11(13)17-18/h2-4H,5,14H2,1H3
InChIKeyHNKFVIYARPOIBU-UHFFFAOYSA-N
MW307.77 g/mol
LogP1.68
Rot. Bonds2

About 3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554606) has the molecular formula C12H10ClN5OS and a molecular weight of 307.77 g/mol. Its IUPAC name is 3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554606
Molecular FormulaC12H10ClN5OS
Molecular Weight307.77 g/mol
Exact Mass307.03
IUPAC Name3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(Cl)nn3c2=O)c(N)c1
InChIInChI=1S/C12H10ClN5OS/c1-6-2-3-7(8(14)4-6)5-9-10(19)18-12(16-15-9)20-11(13)17-18/h2-4H,5,14H2,1H3
InChIKeyHNKFVIYARPOIBU-UHFFFAOYSA-N
XLogP1.68
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-[2-(3-Aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554541
2-[3-[(2-Amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
CID 82554552
2-[3-[(2-Aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
CID 82554553
3-[(2-Aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554609
3-(2-Aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554612
3-[(2-Amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554640
3-[(2-Aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554643
3-(2-Aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554646
7-Amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554674
7-Amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554677
7-Amino-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554680
3-[(2-Amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554703

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554606) is 3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(Cc2nnc3sc(Cl)nn3c2=O)c(N)c1.
What is the InChIKey of 3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is HNKFVIYARPOIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5OS/c1-6-2-3-7(8(14)4-6)5-9-10(19)18-12(16-15-9)20-11(13)17-18/h2-4H,5,14H2,1H3.
What are the key properties of 3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 307.77 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).