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Chemical ID: 5510405

Chemical ID:

5510405

Name [?]:

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

SMILES [?]:

c1ccc(cc1)n2cnnc2SCC(=O)N3CCc4ccccc4C3

InChi [?]:

InChI=1/C19H18N4OS/c24-18(22-11-10-15-6-4-5-7-16(15)12-22)13-25-19-21-20-14-23(19)17-8-2-1-3-9-17/h1-9,14H,10-13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,21,22,20,23,3,5,18,17,25,13,8,19,24,4,14,11,9,10,16,7,15,12/E:(2,3)(8,9)/rA:25nCCCCCCNCNNCSCCONCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s16s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₄OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7889
Area:	556.827
Solvation:	-3.13178
Coulombic:	-28.5928

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	350.439
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.28
LogP (Chemaxon):	2.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value