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Chemical ID: 5891077

Cc1ccccc1CSc2nnc(n2c3ccc(cc3)[N+](=O)[O-])C(C)NC(=O)c4ccccc4

Chemical ID:

5891077

Name [?]:

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

SMILES [?]:

Cc1ccccc1CSc2nnc(n2c3ccc(cc3)[N+](=O)[O-])C(C)NC(=O)c4ccccc4

InChi [?]:

InChI=1/C25H23N5O3S/c1-17-8-6-7-11-20(17)16-34-25-28-27-23(18(2)26-24(31)19-9-4-3-5-10-19)29(25)21-12-14-22(15-13-21)30(32)33/h3-15,18H,16H2,1-2H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,25,32,31,33,4,5,3,30,34,6,16,20,17,19,8,2,24,29,7,15,18,13,27,10,26,12,11,14,21,28,22,23,9/E:(4,5)(9,10)(12,13)(14,15)(32,33)/CRV:30.5/rA:34cCCCCCCCCSCNNCNCCCCCCN+OO-CCNCOCCCCCC/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;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₅O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2664
Area:	730.916
Solvation:	-8.00652
Coulombic:	-48.9244

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	473.548
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.97
LogP (Chemaxon):	5.22

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