2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C8H12N8S — CID 32802021

IUPAC2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(NC)nc(-n2cnc(SC)n2)n1
InChIInChI=1S/C8H12N8S/c1-9-5-12-6(10-2)14-7(13-5)16-4-11-8(15-16)17-3/h4H,1-3H3,(H2,9,10,12,13,14)
InChIKeyBTCMUMWGFMCMAB-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.26
Rot. Bonds4

About 2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 32802021) has the molecular formula C8H12N8S and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID32802021
Molecular FormulaC8H12N8S
Molecular Weight252.31 g/mol
Exact Mass252.09
IUPAC Name2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(NC)nc(-n2cnc(SC)n2)n1
InChIInChI=1S/C8H12N8S/c1-9-5-12-6(10-2)14-7(13-5)16-4-11-8(15-16)17-3/h4H,1-3H3,(H2,9,10,12,13,14)
InChIKeyBTCMUMWGFMCMAB-UHFFFAOYSA-N
XLogP0.26
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 32802021) is 2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is CNc1nc(NC)nc(-n2cnc(SC)n2)n1.
What is the InChIKey of 2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is BTCMUMWGFMCMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N8S/c1-9-5-12-6(10-2)14-7(13-5)16-4-11-8(15-16)17-3/h4H,1-3H3,(H2,9,10,12,13,14).
What are the key properties of 2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 252.31 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-dimethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 32802021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).