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Chemical ID: 5891150

Cc1ccc(cc1)C(=O)NC(C)c2nnc(n2c3ccc(cc3)[N+](=O)[O-])SCc4cccc(c4)OC

Chemical ID:

5891150

Name [?]:

N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(C)c2nnc(n2c3ccc(cc3)[N+](=O)[O-])SCc4cccc(c4)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,12,36,31,30,32,3,7,4,6,19,23,20,22,34,28,2,11,29,5,18,21,33,13,8,16,10,14,15,17,24,9,25,26,35,27/E:(7,8)(9,10)(11,12)(13,14)(33,34)/CRV:31.5/rA:36cCCCCCCCCONCCCNNCNCCCCCCN+OO-SCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s11;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s16;s27;s28;s29;d30;s31;d32;d29s33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.0185
Area:	775.063
Solvation:	-9.35811
Coulombic:	-55.1483

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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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value