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

C12H8ClN5O3S — CID 96708189

IUPAC7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(Cl)nn3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN5O3S/c1-6-2-3-7(9(4-6)18(20)21)5-8-10(19)17-12(15-14-8)22-11(13)16-17/h2-4H,5H2,1H3
InChIKeyDLWJAZWXJAKNRY-UHFFFAOYSA-N
MW337.75 g/mol
LogP2.01
Rot. Bonds3

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

7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 96708189) has the molecular formula C12H8ClN5O3S and a molecular weight of 337.75 g/mol. Its IUPAC name is 7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID96708189
Molecular FormulaC12H8ClN5O3S
Molecular Weight337.75 g/mol
Exact Mass337.00
IUPAC Name7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(Cl)nn3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN5O3S/c1-6-2-3-7(9(4-6)18(20)21)5-8-10(19)17-12(15-14-8)22-11(13)16-17/h2-4H,5H2,1H3
InChIKeyDLWJAZWXJAKNRY-UHFFFAOYSA-N
XLogP2.01
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 96708189) is 7-chloro-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-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(Cc2nnc3sc(Cl)nn3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is DLWJAZWXJAKNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O3S/c1-6-2-3-7(9(4-6)18(20)21)5-8-10(19)17-12(15-14-8)22-11(13)16-17/h2-4H,5H2,1H3.
What are the key properties of 7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 337.75 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 96708189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).