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Chemical ID: 5891079

Cc1ccccc1CSc2nnc(n2c3ccc(cc3)[N+](=O)[O-])C(C)NC(=O)c4ccc(cc4)OC

Chemical ID:

5891079

Name [?]:

4-methoxy-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)c4ccc(cc4)OC

InChi [?]:

InChI=1/C26H25N5O4S/c1-17-6-4-5-7-20(17)16-36-26-29-28-24(30(26)21-10-12-22(13-11-21)31(33)34)18(2)27-25(32)19-8-14-23(35-3)15-9-19/h4-15,18H,16H2,1-3H3,(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,25,36,4,5,3,6,30,34,16,20,17,19,31,33,8,2,24,29,7,15,18,32,13,27,10,26,12,11,14,21,28,22,23,35,9/E:(8,9)(10,11)(12,13)(14,15)(33,34)/CRV:31.5/rA:36cCCCCCCCCSCNNCNCCCCCCN+OO-CCNCOCCCCCCOC/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;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₅O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	9.80544
Area:	768.714
Solvation:	-9.4124
Coulombic:	-54.8778

Bond Count [?]

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

Chemical Properties

Molecular Weight:	503.574
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.89
LogP (Chemaxon):	4.96

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