5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline

C18H16ClN5S — CID 59665084

IUPAC5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3C)SC2)cc1N
InChIInChI=1S/C18H16ClN5S/c1-10-3-4-12(8-15(10)20)16-9-25-18-22-21-17(24(18)23-16)14-6-5-13(19)7-11(14)2/h3-8H,9,20H2,1-2H3
InChIKeyPNMYVDSPADFFTA-UHFFFAOYSA-N
MW369.88 g/mol
LogP4.16
Rot. Bonds2

About 5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline

5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline (PubChem CID 59665084) has the molecular formula C18H16ClN5S and a molecular weight of 369.88 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline
PubChem CID59665084
Molecular FormulaC18H16ClN5S
Molecular Weight369.88 g/mol
Exact Mass369.08
IUPAC Name5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3C)SC2)cc1N
InChIInChI=1S/C18H16ClN5S/c1-10-3-4-12(8-15(10)20)16-9-25-18-22-21-17(24(18)23-16)14-6-5-13(19)7-11(14)2/h3-8H,9,20H2,1-2H3
InChIKeyPNMYVDSPADFFTA-UHFFFAOYSA-N
XLogP4.16
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline?
The IUPAC name of 5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline (CID 59665084) is 5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline.
What is the SMILES notation for 5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline?
The canonical SMILES for 5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline is Cc1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3C)SC2)cc1N.
What is the InChIKey of 5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline?
The InChIKey is PNMYVDSPADFFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5S/c1-10-3-4-12(8-15(10)20)16-9-25-18-22-21-17(24(18)23-16)14-6-5-13(19)7-11(14)2/h3-8H,9,20H2,1-2H3.
What are the key properties of 5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline?
5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline has a molecular weight of 369.88 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline is sourced from PubChem (CID 59665084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).