N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine

C17H21N5S — CID 145061746

IUPACN-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine
SMILESCCN(CC)Sc1ccc2nnc(NCc3ccccc3)n2c1
InChIInChI=1S/C17H21N5S/c1-3-21(4-2)23-15-10-11-16-19-20-17(22(16)13-15)18-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,18,20)
InChIKeyZTJZFSLETRPCPQ-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.69
Rot. Bonds7

About N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine

N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine (PubChem CID 145061746) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine.

Molecular Properties

Compound NameN-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine
PubChem CID145061746
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC NameN-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine
SMILESCCN(CC)Sc1ccc2nnc(NCc3ccccc3)n2c1
InChIInChI=1S/C17H21N5S/c1-3-21(4-2)23-15-10-11-16-19-20-17(22(16)13-15)18-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,18,20)
InChIKeyZTJZFSLETRPCPQ-UHFFFAOYSA-N
XLogP3.69
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-benzyl-[1,2,4]triazolo[4,3-a]pyridine-3,6-diamine
CID 121260958
N,N-diethyl-3-[[4-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 121260916
N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine
CID 29188647
3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133397227
3-N-benzyl-5-N,5-N-diethyl-1,2,4-triazine-3,5-diamine
CID 112947736
N-benzyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 20880739
6-benzyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 11776952
N-benzyl-2-(4-butan-2-ylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 42600981
N-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-phenylmethanamine;N-[(6-methylsulfanylimidazo[1,2-a]pyridin-3-yl)methyl]-1-pyridin-3-ylmethanamine
CID 178168711
N-benzyl-1-ethyl-3-methylpyrazol-4-amine;hydrochloride
CID 126964772
2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide
CID 174280143
2-N-benzyl-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 7589426

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The IUPAC name of N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine (CID 145061746) is N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine.
What is the SMILES notation for N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The canonical SMILES for N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine is CCN(CC)Sc1ccc2nnc(NCc3ccccc3)n2c1.
What is the InChIKey of N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The InChIKey is ZTJZFSLETRPCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-3-21(4-2)23-15-10-11-16-19-20-17(22(16)13-15)18-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,18,20).
What are the key properties of N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine has a molecular weight of 327.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(diethylaminosulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine is sourced from PubChem (CID 145061746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).