(2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide

C17H19Cl3N8OS — CID 2369916

IUPAC(2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESCCNc1nc(NCC)n2c(S[C@@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)nnc2n1
InChIInChI=1S/C17H19Cl3N8OS/c1-4-21-14-24-15(22-5-2)28-16(25-14)26-27-17(28)30-8(3)13(29)23-12-7-10(19)9(18)6-11(12)20/h6-8H,4-5H2,1-3H3,(H,23,29)(H2,21,22,24,25,26)/t8-/m0/s1
InChIKeyRZUDRFOZGZJQKY-QMMMGPOBSA-N
MW489.82 g/mol
LogP4.46
Rot. Bonds8

About (2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide

(2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 2369916) has the molecular formula C17H19Cl3N8OS and a molecular weight of 489.82 g/mol. Its IUPAC name is (2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID2369916
Molecular FormulaC17H19Cl3N8OS
Molecular Weight489.82 g/mol
Exact Mass488.05
IUPAC Name(2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESCCNc1nc(NCC)n2c(S[C@@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)nnc2n1
InChIInChI=1S/C17H19Cl3N8OS/c1-4-21-14-24-15(22-5-2)28-16(25-14)26-27-17(28)30-8(3)13(29)23-12-7-10(19)9(18)6-11(12)20/h6-8H,4-5H2,1-3H3,(H,23,29)(H2,21,22,24,25,26)/t8-/m0/s1
InChIKeyRZUDRFOZGZJQKY-QMMMGPOBSA-N
XLogP4.46
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.82
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide
CID 2446513
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2339958
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2390189
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340230
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
CID 40834352
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 16529694
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3-bromophenyl)ethanone
CID 18575196
2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 2841118
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 794436
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340259
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 2113740
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of (2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide (CID 2369916) is (2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide is CCNc1nc(NCC)n2c(S[C@@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)nnc2n1.
What is the InChIKey of (2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is RZUDRFOZGZJQKY-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H19Cl3N8OS/c1-4-21-14-24-15(22-5-2)28-16(25-14)26-27-17(28)30-8(3)13(29)23-12-7-10(19)9(18)6-11(12)20/h6-8H,4-5H2,1-3H3,(H,23,29)(H2,21,22,24,25,26)/t8-/m0/s1.
What are the key properties of (2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
(2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 489.82 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 2369916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).