6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C12H21N9S — CID 25463535

IUPAC6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2nnc(C(C)(C)C)n2N)n1
InChIInChI=1S/C12H21N9S/c1-12(2,3)8-18-19-11(21(8)14)22-6-7-15-9(13)17-10(16-7)20(4)5/h6,14H2,1-5H3,(H2,13,15,16,17)
InChIKeyRASIYGNRHLJENM-UHFFFAOYSA-N
MW323.43 g/mol
LogP0.41
Rot. Bonds4

About 6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 25463535) has the molecular formula C12H21N9S and a molecular weight of 323.43 g/mol. Its IUPAC name is 6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID25463535
Molecular FormulaC12H21N9S
Molecular Weight323.43 g/mol
Exact Mass323.16
IUPAC Name6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2nnc(C(C)(C)C)n2N)n1
InChIInChI=1S/C12H21N9S/c1-12(2,3)8-18-19-11(21(8)14)22-6-7-15-9(13)17-10(16-7)20(4)5/h6,14H2,1-5H3,(H2,13,15,16,17)
InChIKeyRASIYGNRHLJENM-UHFFFAOYSA-N
XLogP0.41
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 25463535) is 6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(CSc2nnc(C(C)(C)C)n2N)n1.
What is the InChIKey of 6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is RASIYGNRHLJENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N9S/c1-12(2,3)8-18-19-11(21(8)14)22-6-7-15-9(13)17-10(16-7)20(4)5/h6,14H2,1-5H3,(H2,13,15,16,17).
What are the key properties of 6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 323.43 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 25463535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).