3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

C14H15BrCl2N4S — CID 45135371

IUPAC3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCCc1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2
InChIInChI=1S/C14H14Cl2N4S.BrH/c1-2-3-4-13-17-18-14-20(13)19-12(8-21-14)9-5-6-10(15)11(16)7-9;/h5-7H,2-4,8H2,1H3;1H
InChIKeyMQSGGLZDXAWKKC-UHFFFAOYSA-N
MW422.18 g/mol
LogP4.86
Rot. Bonds4

About 3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 45135371) has the molecular formula C14H15BrCl2N4S and a molecular weight of 422.18 g/mol. Its IUPAC name is 3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID45135371
Molecular FormulaC14H15BrCl2N4S
Molecular Weight422.18 g/mol
Exact Mass419.96
IUPAC Name3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCCc1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2
InChIInChI=1S/C14H14Cl2N4S.BrH/c1-2-3-4-13-17-18-14-20(13)19-12(8-21-14)9-5-6-10(15)11(16)7-9;/h5-7H,2-4,8H2,1H3;1H
InChIKeyMQSGGLZDXAWKKC-UHFFFAOYSA-N
XLogP4.86
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.18
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 45135371) is 3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.CCCCc1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2.
What is the InChIKey of 3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is MQSGGLZDXAWKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4S.BrH/c1-2-3-4-13-17-18-14-20(13)19-12(8-21-14)9-5-6-10(15)11(16)7-9;/h5-7H,2-4,8H2,1H3;1H.
What are the key properties of 3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 422.18 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 45135371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).