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Chemical ID: 4126175

c1ccc2c(c1)CCCN2Cc3c(nnn3c4c(non4)N)C(=O)NN=Cc5ccccc5C(F)(F)F

Chemical ID:

4126175

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyleneamino]triazole-4-carboxamide

SMILES [?]:

c1ccc2c(c1)CCCN2Cc3c(nnn3c4c(non4)N)C(=O)NN=Cc5ccccc5C(F)(F)F

InChi [?]:

InChI=1/C23H20F3N9O2/c24-23(25,26)16-9-3-1-7-15(16)12-28-30-22(36)19-18(35(33-29-19)21-20(27)31-37-32-21)13-34-11-5-8-14-6-2-4-10-17(14)34/h1-4,6-7,9-10,12H,5,8,11,13H2,(H2,27,31)(H,30,36)

InChi Info:

AuxInfo=1/1/N:30,1,31,2,8,6,29,7,32,3,9,27,11,5,28,33,4,12,13,18,17,23,34,35,36,37,22,26,14,25,19,21,15,10,16,24,20/E:(24,25,26)/rA:37cCCCCCCCCCNCCCNNNCCNONNCONNCCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d17s20;s18;s13;d23;s23;s25;w26;s27;s28;d29;s30;d31;d28s32;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀F₃N₉O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5631
Area:	681.334
Solvation:	-4.4702
Coulombic:	-72.0216

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	511.46
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	5.43
LogP (Chemaxon):	4.47

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