N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

C19H21N7S — CID 665618

IUPACN,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCCN(CC)c1ccc(-c2nn3c(-c4n[nH]c5c4CCC5)nnc3s2)cc1
InChIInChI=1S/C19H21N7S/c1-3-25(4-2)13-10-8-12(9-11-13)18-24-26-17(22-23-19(26)27-18)16-14-6-5-7-15(14)20-21-16/h8-11H,3-7H2,1-2H3,(H,20,21)
InChIKeyIHNSNLDESXQRAG-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.58
Rot. Bonds5

About N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 665618) has the molecular formula C19H21N7S and a molecular weight of 379.49 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID665618
Molecular FormulaC19H21N7S
Molecular Weight379.49 g/mol
Exact Mass379.16
IUPAC NameN,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCCN(CC)c1ccc(-c2nn3c(-c4n[nH]c5c4CCC5)nnc3s2)cc1
InChIInChI=1S/C19H21N7S/c1-3-25(4-2)13-10-8-12(9-11-13)18-24-26-17(22-23-19(26)27-18)16-14-6-5-7-15(14)20-21-16/h8-11H,3-7H2,1-2H3,(H,20,21)
InChIKeyIHNSNLDESXQRAG-UHFFFAOYSA-N
XLogP3.58
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 665618) is N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is CCN(CC)c1ccc(-c2nn3c(-c4n[nH]c5c4CCC5)nnc3s2)cc1.
What is the InChIKey of N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is IHNSNLDESXQRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7S/c1-3-25(4-2)13-10-8-12(9-11-13)18-24-26-17(22-23-19(26)27-18)16-14-6-5-7-15(14)20-21-16/h8-11H,3-7H2,1-2H3,(H,20,21).
What are the key properties of N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 379.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 665618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).