7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C13H12N6O3S — CID 96708107

IUPAC7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(CN)nn3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N6O3S/c1-7-2-3-8(10(4-7)19(21)22)5-9-12(20)18-13(16-15-9)23-11(6-14)17-18/h2-4H,5-6,14H2,1H3
InChIKeyQLXXDHUVLIEXAR-UHFFFAOYSA-N
MW332.35 g/mol
LogP0.81
Rot. Bonds4

About 7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 96708107) has the molecular formula C13H12N6O3S and a molecular weight of 332.35 g/mol. Its IUPAC name is 7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID96708107
Molecular FormulaC13H12N6O3S
Molecular Weight332.35 g/mol
Exact Mass332.07
IUPAC Name7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(CN)nn3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N6O3S/c1-7-2-3-8(10(4-7)19(21)22)5-9-12(20)18-13(16-15-9)23-11(6-14)17-18/h2-4H,5-6,14H2,1H3
InChIKeyQLXXDHUVLIEXAR-UHFFFAOYSA-N
XLogP0.81
TPSA129.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 96708107) is 7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(Cc2nnc3sc(CN)nn3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is QLXXDHUVLIEXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3S/c1-7-2-3-8(10(4-7)19(21)22)5-9-12(20)18-13(16-15-9)23-11(6-14)17-18/h2-4H,5-6,14H2,1H3.
What are the key properties of 7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 332.35 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 96708107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).