N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C23H27N5S — CID 25146590

IUPACN-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCc1ccc(Nc2nn3c(C(C)c4ccc(CC(C)C)cc4)nnc3s2)c(C)c1
InChIInChI=1S/C23H27N5S/c1-14(2)12-18-7-9-19(10-8-18)17(5)21-25-26-23-28(21)27-22(29-23)24-20-11-6-15(3)13-16(20)4/h6-11,13-14,17H,12H2,1-5H3,(H,24,27)
InChIKeyPMMXRBHWLFZZCW-UHFFFAOYSA-N
MW405.57 g/mol
LogP5.90
Rot. Bonds6

About N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 25146590) has the molecular formula C23H27N5S and a molecular weight of 405.57 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID25146590
Molecular FormulaC23H27N5S
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC NameN-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCc1ccc(Nc2nn3c(C(C)c4ccc(CC(C)C)cc4)nnc3s2)c(C)c1
InChIInChI=1S/C23H27N5S/c1-14(2)12-18-7-9-19(10-8-18)17(5)21-25-26-23-28(21)27-22(29-23)24-20-11-6-15(3)13-16(20)4/h6-11,13-14,17H,12H2,1-5H3,(H,24,27)
InChIKeyPMMXRBHWLFZZCW-UHFFFAOYSA-N
XLogP5.90
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 25146590) is N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Cc1ccc(Nc2nn3c(C(C)c4ccc(CC(C)C)cc4)nnc3s2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is PMMXRBHWLFZZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5S/c1-14(2)12-18-7-9-19(10-8-18)17(5)21-25-26-23-28(21)27-22(29-23)24-20-11-6-15(3)13-16(20)4/h6-11,13-14,17H,12H2,1-5H3,(H,24,27).
What are the key properties of N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 405.57 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 25146590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).