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

C16H14N6S — CID 663456

IUPACN,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCN(C)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
InChIInChI=1S/C16H14N6S/c1-21(2)13-7-5-11(6-8-13)15-20-22-14(18-19-16(22)23-15)12-4-3-9-17-10-12/h3-10H,1-2H3
InChIKeyQXBQXAVBLPGTFY-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.98
Rot. Bonds3

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

N,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 663456) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID663456
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC NameN,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCN(C)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
InChIInChI=1S/C16H14N6S/c1-21(2)13-7-5-11(6-8-13)15-20-22-14(18-19-16(22)23-15)12-4-3-9-17-10-12/h3-10H,1-2H3
InChIKeyQXBQXAVBLPGTFY-UHFFFAOYSA-N
XLogP2.98
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-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-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 663456) is N,N-dimethyl-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-dimethyl-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-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is CN(C)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1.
What is the InChIKey of N,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is QXBQXAVBLPGTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c1-21(2)13-7-5-11(6-8-13)15-20-22-14(18-19-16(22)23-15)12-4-3-9-17-10-12/h3-10H,1-2H3.
What are the key properties of N,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
N,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 322.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 663456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).