2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C19H26N8OS — CID 34638752

IUPAC2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc3nc(NC(C)C)nc(NC(C)C)n23)c1
InChIInChI=1S/C19H26N8OS/c1-11(2)20-16-23-17(21-12(3)4)27-18(24-16)25-26-19(27)29-10-15(28)22-14-8-6-7-13(5)9-14/h6-9,11-12H,10H2,1-5H3,(H,22,28)(H2,20,21,23,24,25)
InChIKeyFOQGDUFIVVJJGI-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.20
Rot. Bonds8

About 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 34638752) has the molecular formula C19H26N8OS and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID34638752
Molecular FormulaC19H26N8OS
Molecular Weight414.54 g/mol
Exact Mass414.20
IUPAC Name2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc3nc(NC(C)C)nc(NC(C)C)n23)c1
InChIInChI=1S/C19H26N8OS/c1-11(2)20-16-23-17(21-12(3)4)27-18(24-16)25-26-19(27)29-10-15(28)22-14-8-6-7-13(5)9-14/h6-9,11-12H,10H2,1-5H3,(H,22,28)(H2,20,21,23,24,25)
InChIKeyFOQGDUFIVVJJGI-UHFFFAOYSA-N
XLogP3.20
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}

Analyze 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide with MolForge

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Related Compounds

2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 19716837
N-(3-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675745
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855728
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855724
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7295360
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 7558754
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 2339956
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 8722460
N-(3-methylphenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717216
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 55865345

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 34638752) is 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc3nc(NC(C)C)nc(NC(C)C)n23)c1.
What is the InChIKey of 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is FOQGDUFIVVJJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8OS/c1-11(2)20-16-23-17(21-12(3)4)27-18(24-16)25-26-19(27)29-10-15(28)22-14-8-6-7-13(5)9-14/h6-9,11-12H,10H2,1-5H3,(H,22,28)(H2,20,21,23,24,25).
What are the key properties of 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 414.54 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-bis(propan-2-ylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 34638752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).