2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C14H16N8S — CID 2545080

IUPAC2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1
InChIInChI=1S/C14H16N8S/c1-9-5-3-4-6-10(9)17-13-19-11(18-12(15)20-13)7-23-14-21-16-8-22(14)2/h3-6,8H,7H2,1-2H3,(H3,15,17,18,19,20)
InChIKeyZQHUWVMMZDMJBA-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.93
Rot. Bonds5

About 2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 2545080) has the molecular formula C14H16N8S and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID2545080
Molecular FormulaC14H16N8S
Molecular Weight328.41 g/mol
Exact Mass328.12
IUPAC Name2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1
InChIInChI=1S/C14H16N8S/c1-9-5-3-4-6-10(9)17-13-19-11(18-12(15)20-13)7-23-14-21-16-8-22(14)2/h3-6,8H,7H2,1-2H3,(H3,15,17,18,19,20)
InChIKeyZQHUWVMMZDMJBA-UHFFFAOYSA-N
XLogP1.93
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 2545080) is 2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1.
What is the InChIKey of 2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ZQHUWVMMZDMJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8S/c1-9-5-3-4-6-10(9)17-13-19-11(18-12(15)20-13)7-23-14-21-16-8-22(14)2/h3-6,8H,7H2,1-2H3,(H3,15,17,18,19,20).
What are the key properties of 2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 328.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2545080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).