2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine

C19H18ClN5O2S — CID 139231652

IUPAC2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)Cc2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1OC
InChIInChI=1S/C19H18ClN5O2S/c1-26-15-8-5-12(9-16(15)27-2)14(21)10-17-24-25-18(22-23-19(25)28-17)11-3-6-13(20)7-4-11/h3-9,14H,10,21H2,1-2H3
InChIKeyNSMPMRUUZDCOFS-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.77
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine

2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 139231652) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine
PubChem CID139231652
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)Cc2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1OC
InChIInChI=1S/C19H18ClN5O2S/c1-26-15-8-5-12(9-16(15)27-2)14(21)10-17-24-25-18(22-23-19(25)28-17)11-3-6-13(20)7-4-11/h3-9,14H,10,21H2,1-2H3
InChIKeyNSMPMRUUZDCOFS-UHFFFAOYSA-N
XLogP3.77
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of 2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine (CID 139231652) is 2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for 2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(C(N)Cc2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1OC.
What is the InChIKey of 2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is NSMPMRUUZDCOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-26-15-8-5-12(9-16(15)27-2)14(21)10-17-24-25-18(22-23-19(25)28-17)11-3-6-13(20)7-4-11/h3-9,14H,10,21H2,1-2H3.
What are the key properties of 2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine?
2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 415.91 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 139231652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).