2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine

C17H16N8S — CID 9454040

IUPAC2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](Sc1nnc2ccccn12)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H16N8S/c1-11(26-17-24-23-13-9-5-6-10-25(13)17)14-20-15(18)22-16(21-14)19-12-7-3-2-4-8-12/h2-11H,1H3,(H3,18,19,20,21,22)/t11-/m1/s1
InChIKeySTEDZVOFNYJFFZ-LLVKDONJSA-N
MW364.44 g/mol
LogP3.09
Rot. Bonds5

About 2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine

2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 9454040) has the molecular formula C17H16N8S and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID9454040
Molecular FormulaC17H16N8S
Molecular Weight364.44 g/mol
Exact Mass364.12
IUPAC Name2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](Sc1nnc2ccccn12)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H16N8S/c1-11(26-17-24-23-13-9-5-6-10-25(13)17)14-20-15(18)22-16(21-14)19-12-7-3-2-4-8-12/h2-11H,1H3,(H3,18,19,20,21,22)/t11-/m1/s1
InChIKeySTEDZVOFNYJFFZ-LLVKDONJSA-N
XLogP3.09
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51280095
6-[(1R)-1-(2-fluorophenyl)sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51927587
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one
CID 42891703
6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41493023
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 55459196
N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55568393
6-[1-(methylamino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 18126026
3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline
CID 62851222
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one
CID 55458287
6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41016265
6-[1-(azepan-1-yl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 42925988
6-[(1S)-1-(4-methylpiperidin-1-yl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 30238115

Frequently Asked Questions

What is the IUPAC name of 2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine (CID 9454040) is 2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine is C[C@@H](Sc1nnc2ccccn12)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is STEDZVOFNYJFFZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N8S/c1-11(26-17-24-23-13-9-5-6-10-25(13)17)14-20-15(18)22-16(21-14)19-12-7-3-2-4-8-12/h2-11H,1H3,(H3,18,19,20,21,22)/t11-/m1/s1.
What are the key properties of 2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 364.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 9454040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).