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Chemical ID: 5891141

CC(c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC)NC(=O)c4ccc(cc4)F

Chemical ID:

5891141

Name [?]:

4-fluoro-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide

SMILES [?]:

CC(c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC)NC(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C25H22FN5O4S/c1-16(27-24(32)18-6-8-19(26)9-7-18)23-28-29-25(36-15-17-4-3-5-22(14-17)35-2)30(23)20-10-12-21(13-11-20)31(33)34/h3-14,16H,15H2,1-2H3,(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,26,21,20,22,31,35,32,34,9,13,10,12,24,18,2,19,30,33,8,11,23,3,28,6,36,27,4,5,7,14,29,15,16,25,17/E:(6,7)(8,9)(10,11)(12,13)(33,34)/CRV:31.5/rA:36cCCCNNCNCCCCCCN+OO-SCCCCCCCOCNCOCCCCCCF/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s6;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s2;s27;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂FN₅O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	8.56005
Area:	758.559
Solvation:	-10.4039
Coulombic:	-57.8882

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	507.538
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.61
LogP (Chemaxon):	4.64

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