6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C13H15N9S — CID 86907437

IUPAC6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(-n2nnnc2SCc2nc(N)nc(N)n2)c1C
InChIInChI=1S/C13H15N9S/c1-7-4-3-5-9(8(7)2)22-13(19-20-21-22)23-6-10-16-11(14)18-12(15)17-10/h3-5H,6H2,1-2H3,(H4,14,15,16,17,18)
InChIKeyJGQZGQVCXFLKOD-UHFFFAOYSA-N
MW329.39 g/mol
LogP0.92
Rot. Bonds4

About 6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 86907437) has the molecular formula C13H15N9S and a molecular weight of 329.39 g/mol. Its IUPAC name is 6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID86907437
Molecular FormulaC13H15N9S
Molecular Weight329.39 g/mol
Exact Mass329.12
IUPAC Name6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(-n2nnnc2SCc2nc(N)nc(N)n2)c1C
InChIInChI=1S/C13H15N9S/c1-7-4-3-5-9(8(7)2)22-13(19-20-21-22)23-6-10-16-11(14)18-12(15)17-10/h3-5H,6H2,1-2H3,(H4,14,15,16,17,18)
InChIKeyJGQZGQVCXFLKOD-UHFFFAOYSA-N
XLogP0.92
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-tert-butyl-3-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 35362430
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
1-(2,3-dimethylphenyl)-5-methylsulfanyltetrazole
CID 60519571
3-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 27025355
4-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 26643672
5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8798469
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
CID 55989184
1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8798481
N-benzhydryl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 26643650
1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30967494
5-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647121
6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 27241022

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 86907437) is 6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1cccc(-n2nnnc2SCc2nc(N)nc(N)n2)c1C.
What is the InChIKey of 6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JGQZGQVCXFLKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N9S/c1-7-4-3-5-9(8(7)2)22-13(19-20-21-22)23-6-10-16-11(14)18-12(15)17-10/h3-5H,6H2,1-2H3,(H4,14,15,16,17,18).
What are the key properties of 6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 329.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 86907437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).