N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

C18H18N6S — CID 662880

IUPACN,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCCN(CC)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
InChIInChI=1S/C18H18N6S/c1-3-23(4-2)15-9-7-13(8-10-15)17-22-24-16(20-21-18(24)25-17)14-6-5-11-19-12-14/h5-12H,3-4H2,1-2H3
InChIKeyOSWNMRLFEDXYOC-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.76
Rot. Bonds5

About N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 662880) has the molecular formula C18H18N6S and a molecular weight of 350.45 g/mol. Its IUPAC name is N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID662880
Molecular FormulaC18H18N6S
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC NameN,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCCN(CC)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
InChIInChI=1S/C18H18N6S/c1-3-23(4-2)15-9-7-13(8-10-15)17-22-24-16(20-21-18(24)25-17)14-6-5-11-19-12-14/h5-12H,3-4H2,1-2H3
InChIKeyOSWNMRLFEDXYOC-UHFFFAOYSA-N
XLogP3.76
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-pyridin-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-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 662880) is N,N-diethyl-4-(3-pyridin-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-pyridin-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-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is CCN(CC)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1.
What is the InChIKey of N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is OSWNMRLFEDXYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S/c1-3-23(4-2)15-9-7-13(8-10-15)17-22-24-16(20-21-18(24)25-17)14-6-5-11-19-12-14/h5-12H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 350.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 662880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).