2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide

C13H17N7OS — CID 156597893

IUPAC2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide
SMILESCc1ccc(Nc2nc(N)nc(CSCC(=O)NN)n2)cc1
InChIInChI=1S/C13H17N7OS/c1-8-2-4-9(5-3-8)16-13-18-10(17-12(14)19-13)6-22-7-11(21)20-15/h2-5H,6-7,15H2,1H3,(H,20,21)(H3,14,16,17,18,19)
InChIKeyWGIMIWRKAJVXIQ-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.73
Rot. Bonds6

About 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide

2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide (PubChem CID 156597893) has the molecular formula C13H17N7OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide
PubChem CID156597893
Molecular FormulaC13H17N7OS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide
SMILESCc1ccc(Nc2nc(N)nc(CSCC(=O)NN)n2)cc1
InChIInChI=1S/C13H17N7OS/c1-8-2-4-9(5-3-8)16-13-18-10(17-12(14)19-13)6-22-7-11(21)20-15/h2-5H,6-7,15H2,1H3,(H,20,21)(H3,14,16,17,18,19)
InChIKeyWGIMIWRKAJVXIQ-UHFFFAOYSA-N
XLogP0.73
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970967
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8970959
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 26634960
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide
CID 51586421
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8970939
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 8970304
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
CID 8970181
2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 12655286
2-N-(4-methylphenyl)-6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8025742
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 8970382
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7631826

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide?
The IUPAC name of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide (CID 156597893) is 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide?
The canonical SMILES for 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide is Cc1ccc(Nc2nc(N)nc(CSCC(=O)NN)n2)cc1.
What is the InChIKey of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide?
The InChIKey is WGIMIWRKAJVXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7OS/c1-8-2-4-9(5-3-8)16-13-18-10(17-12(14)19-13)6-22-7-11(21)20-15/h2-5H,6-7,15H2,1H3,(H,20,21)(H3,14,16,17,18,19).
What are the key properties of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide?
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide has a molecular weight of 319.39 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide is sourced from PubChem (CID 156597893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).