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Chemical ID: 5891117

Cc1ccccc1CSc2nnc(n2c3ccc(cc3)[N+](=O)[O-])C(C)NC(=O)C4CCCC4

Chemical ID:

5891117

Name [?]:

N-[1-[4-(4-nitrophenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]cyclopentanecarboxamide

SMILES [?]:

Cc1ccccc1CSc2nnc(n2c3ccc(cc3)[N+](=O)[O-])C(C)NC(=O)C4CCCC4

InChi [?]:

InChI=1/C24H27N5O3S/c1-16-7-3-4-10-19(16)15-33-24-27-26-22(17(2)25-23(30)18-8-5-6-9-18)28(24)20-11-13-21(14-12-20)29(31)32/h3-4,7,10-14,17-18H,5-6,8-9,15H2,1-2H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,25,4,5,31,32,3,30,33,6,16,20,17,19,8,2,24,29,7,15,18,13,27,10,26,12,11,14,21,28,22,23,9/E:(5,6)(8,9)(11,12)(13,14)(31,32)/CRV:29.5/rA:33cCCCCCCCCSCNNCNCCCCCCN+OO-CCNCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s13;s24;s24;s26;d27;s27;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₅O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0945
Area:	721.73
Solvation:	-7.94879
Coulombic:	-46.6801

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	465.569
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.6
LogP (Chemaxon):	4.97

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