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Chemical ID: 5144707

CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Sc2nnc(n2c3cccc(c3)Cl)C4CCCCC4

Chemical ID:

5144707

Name [?]:

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

SMILES [?]:

CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Sc2nnc(n2c3cccc(c3)Cl)C4CCCCC4

InChi [?]:

InChI=1/C23H24ClN5O3S/c1-15(22(30)25-18-10-12-19(13-11-18)29(31)32)33-23-27-26-21(16-6-3-2-4-7-16)28(23)20-9-5-8-17(24)14-20/h5,8-16H,2-4,6-7H2,1H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,23,29,33,24,22,7,11,8,10,26,2,28,25,6,9,21,19,3,16,27,5,18,17,20,12,4,13,14,15/E:(3,4)(6,7)(10,11)(12,13)(31,32)/CRV:29.5/rA:33cCCCONCCCCCCN+OO-SCNNCNCCCCCCClCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s2;s15;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s25;s19;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄ClN₅O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	9.95614
Area:	722.948
Solvation:	-8.11756
Coulombic:	-45.6261

Bond Count [?]

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

Chemical Properties

Molecular Weight:	485.987
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.98
LogP (Chemaxon):	5.58

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value