2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine

C8H12N8S — CID 80892102

IUPAC2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine
SMILESCc1nc(Sc2nc(N)nc(N(C)C)n2)n[nH]1
InChIInChI=1S/C8H12N8S/c1-4-10-8(15-14-4)17-7-12-5(9)11-6(13-7)16(2)3/h1-3H3,(H,10,14,15)(H2,9,11,12,13)
InChIKeyATPMCGSJUVBBIC-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.10
Rot. Bonds3

About 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine

2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine (PubChem CID 80892102) has the molecular formula C8H12N8S and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine
PubChem CID80892102
Molecular FormulaC8H12N8S
Molecular Weight252.31 g/mol
Exact Mass252.09
IUPAC Name2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine
SMILESCc1nc(Sc2nc(N)nc(N(C)C)n2)n[nH]1
InChIInChI=1S/C8H12N8S/c1-4-10-8(15-14-4)17-7-12-5(9)11-6(13-7)16(2)3/h1-3H3,(H,10,14,15)(H2,9,11,12,13)
InChIKeyATPMCGSJUVBBIC-UHFFFAOYSA-N
XLogP0.10
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine (CID 80892102) is 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine is Cc1nc(Sc2nc(N)nc(N(C)C)n2)n[nH]1.
What is the InChIKey of 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ATPMCGSJUVBBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N8S/c1-4-10-8(15-14-4)17-7-12-5(9)11-6(13-7)16(2)3/h1-3H3,(H,10,14,15)(H2,9,11,12,13).
What are the key properties of 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 252.31 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80892102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).