3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C18H15ClN4OS — CID 18577193

IUPAC3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cccc(C2=Nn3c(Cc4ccc(Cl)cc4)nnc3SC2)c1
InChIInChI=1S/C18H15ClN4OS/c1-24-15-4-2-3-13(10-15)16-11-25-18-21-20-17(23(18)22-16)9-12-5-7-14(19)8-6-12/h2-8,10H,9,11H2,1H3
InChIKeyPMBLUCCCRWESGL-UHFFFAOYSA-N
MW370.87 g/mol
LogP3.89
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 18577193) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID18577193
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cccc(C2=Nn3c(Cc4ccc(Cl)cc4)nnc3SC2)c1
InChIInChI=1S/C18H15ClN4OS/c1-24-15-4-2-3-13(10-15)16-11-25-18-21-20-17(23(18)22-16)9-12-5-7-14(19)8-6-12/h2-8,10H,9,11H2,1H3
InChIKeyPMBLUCCCRWESGL-UHFFFAOYSA-N
XLogP3.89
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 18577193) is 3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1cccc(C2=Nn3c(Cc4ccc(Cl)cc4)nnc3SC2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is PMBLUCCCRWESGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-24-15-4-2-3-13(10-15)16-11-25-18-21-20-17(23(18)22-16)9-12-5-7-14(19)8-6-12/h2-8,10H,9,11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 370.87 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 18577193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).