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

C13H15N9S — CID 2545147

IUPAC6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2n[nH]c(N)n2)n1
InChIInChI=1S/C13H15N9S/c1-7-4-2-3-5-8(7)16-12-18-9(17-10(14)19-12)6-23-13-20-11(15)21-22-13/h2-5H,6H2,1H3,(H3,15,20,21,22)(H3,14,16,17,18,19)
InChIKeyKTQSMOVKNNMQQF-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.50
Rot. Bonds5

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

6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 2545147) has the molecular formula C13H15N9S and a molecular weight of 329.39 g/mol. Its IUPAC name is 6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID2545147
Molecular FormulaC13H15N9S
Molecular Weight329.39 g/mol
Exact Mass329.12
IUPAC Name6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2n[nH]c(N)n2)n1
InChIInChI=1S/C13H15N9S/c1-7-4-2-3-5-8(7)16-12-18-9(17-10(14)19-12)6-23-13-20-11(15)21-22-13/h2-5H,6H2,1H3,(H3,15,20,21,22)(H3,14,16,17,18,19)
InChIKeyKTQSMOVKNNMQQF-UHFFFAOYSA-N
XLogP1.50
TPSA144.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 2545147) is 6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2n[nH]c(N)n2)n1.
What is the InChIKey of 6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KTQSMOVKNNMQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N9S/c1-7-4-2-3-5-8(7)16-12-18-9(17-10(14)19-12)6-23-13-20-11(15)21-22-13/h2-5H,6H2,1H3,(H3,15,20,21,22)(H3,14,16,17,18,19).
What are the key properties of 6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 329.39 g/mol, XLogP of 1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2545147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).