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Chemical ID: 5752605

CC(C(=O)Nc1ccccc1[N+](=O)[O-])Sc2nnc(n2C3CCCCC3)c4ccccc4F

Chemical ID:

5752605

Name [?]:

2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)-propanamide

SMILES [?]:

CC(C(=O)Nc1ccccc1[N+](=O)[O-])Sc2nnc(n2C3CCCCC3)c4ccccc4F

InChi [?]:

InChI=1/C23H24FN5O3S/c1-15(22(30)25-19-13-7-8-14-20(19)29(31)32)33-23-27-26-21(17-11-5-6-12-18(17)24)28(23)16-9-3-2-4-10-16/h5-8,11-16H,2-4,9-10H2,1H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,24,23,25,29,30,8,9,22,26,28,31,7,10,2,21,27,32,6,11,19,3,16,33,5,18,17,20,12,4,13,14,15/E:(3,4)(9,10)(31,32)/CRV:29.5/rA:33cCCCONCCCCCCN+OO-SCNNCNCCCCCCCCCCCCF/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;d12;s12;s2;s15;d16;s17;d18;s16s19;s20;s21;s22;s23;s24;s21s25;s19;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄FN₅O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	9.04273
Area:	673.705
Solvation:	-7.79989
Coulombic:	-52.5189

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	469.533
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.23
LogP (Chemaxon):	5.51

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value