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

C13H15N9OS — CID 666200

IUPAC2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CSc3nnnn3C)n2)cc1
InChIInChI=1S/C13H15N9OS/c1-22-13(19-20-21-22)24-7-10-16-11(14)18-12(17-10)15-8-3-5-9(23-2)6-4-8/h3-6H,7H2,1-2H3,(H3,14,15,16,17,18)
InChIKeyBMCWMYPABJUJAZ-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.02
Rot. Bonds6

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

2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 666200) has the molecular formula C13H15N9OS and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID666200
Molecular FormulaC13H15N9OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC Name2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CSc3nnnn3C)n2)cc1
InChIInChI=1S/C13H15N9OS/c1-22-13(19-20-21-22)24-7-10-16-11(14)18-12(17-10)15-8-3-5-9(23-2)6-4-8/h3-6H,7H2,1-2H3,(H3,14,15,16,17,18)
InChIKeyBMCWMYPABJUJAZ-UHFFFAOYSA-N
XLogP1.02
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

{4-Amino-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl piperidine-1-carbodithioate
CID 1332897
N-(2-Methoxy-phenyl)-6-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 644453
Methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 655089
N-(4-methoxyphenyl)-6-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine
CID 944522
2-(5-{[(4-methoxyphenyl)amino]methyl}-4-methyl(1,2,4-triazol-3-ylthio))-N-phen ylacetamide
CID 1164715
N-(4-Methoxy-phenyl)-6-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 1611347
6-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 1635730
2-[4-Amino-6-(4-methoxy-phenylamino)-[1,3,5]triazin-2-ylmethylsulfanyl]-ethanol
CID 2009411
{4-Amino-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl 2-methylpiperidine-1-carbodithioate
CID 3965726
4-({[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
CID 5133477
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3157247
2-{[4-allyl-5-(anilinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 1222380

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 666200) is 2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(N)nc(CSc3nnnn3C)n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BMCWMYPABJUJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N9OS/c1-22-13(19-20-21-22)24-7-10-16-11(14)18-12(17-10)15-8-3-5-9(23-2)6-4-8/h3-6H,7H2,1-2H3,(H3,14,15,16,17,18).
What are the key properties of 2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 345.39 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 666200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).