N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C13H8ClN5S2 — CID 16762173

IUPACN-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESClc1ccc(Nc2nn3c(-c4cccs4)nnc3s2)cc1
InChIInChI=1S/C13H8ClN5S2/c14-8-3-5-9(6-4-8)15-12-18-19-11(10-2-1-7-20-10)16-17-13(19)21-12/h1-7H,(H,15,18)
InChIKeyNFOIQKBGNQKSNK-UHFFFAOYSA-N
MW333.83 g/mol
LogP4.31
Rot. Bonds3

About N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 16762173) has the molecular formula C13H8ClN5S2 and a molecular weight of 333.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID16762173
Molecular FormulaC13H8ClN5S2
Molecular Weight333.83 g/mol
Exact Mass332.99
IUPAC NameN-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESClc1ccc(Nc2nn3c(-c4cccs4)nnc3s2)cc1
InChIInChI=1S/C13H8ClN5S2/c14-8-3-5-9(6-4-8)15-12-18-19-11(10-2-1-7-20-10)16-17-13(19)21-12/h1-7H,(H,15,18)
InChIKeyNFOIQKBGNQKSNK-UHFFFAOYSA-N
XLogP4.31
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 16762173) is N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Clc1ccc(Nc2nn3c(-c4cccs4)nnc3s2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is NFOIQKBGNQKSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5S2/c14-8-3-5-9(6-4-8)15-12-18-19-11(10-2-1-7-20-10)16-17-13(19)21-12/h1-7H,(H,15,18).
What are the key properties of N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 333.83 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 16762173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).