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

C13H15N9S — CID 2545149

IUPAC2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnnn2C)n1
InChIInChI=1S/C13H15N9S/c1-8-5-3-4-6-9(8)15-12-17-10(16-11(14)18-12)7-23-13-19-20-21-22(13)2/h3-6H,7H2,1-2H3,(H3,14,15,16,17,18)
InChIKeyOYLZPEKSWAQXHS-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.32
Rot. Bonds5

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

2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 2545149) has the molecular formula C13H15N9S and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID2545149
Molecular FormulaC13H15N9S
Molecular Weight329.39 g/mol
Exact Mass329.12
IUPAC Name2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnnn2C)n1
InChIInChI=1S/C13H15N9S/c1-8-5-3-4-6-9(8)15-12-17-10(16-11(14)18-12)7-23-13-19-20-21-22(13)2/h3-6H,7H2,1-2H3,(H3,14,15,16,17,18)
InChIKeyOYLZPEKSWAQXHS-UHFFFAOYSA-N
XLogP1.32
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 2545149) is 2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2nnnn2C)n1.
What is the InChIKey of 2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is OYLZPEKSWAQXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N9S/c1-8-5-3-4-6-9(8)15-12-17-10(16-11(14)18-12)7-23-13-19-20-21-22(13)2/h3-6H,7H2,1-2H3,(H3,14,15,16,17,18).
What are the key properties of 2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 329.39 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2545149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).