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Chemical ID: 5975107

COc1ccc(c(c1)OC)C(=O)NCc2nnc(n2c3ccc(cc3)[N+](=O)[O-])SCc4ccccc4

Chemical ID:

5975107

Name [?]:

N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxy-benzamide

SMILES [?]:

COc1ccc(c(c1)OC)C(=O)NCc2nnc(n2c3ccc(cc3)[N+](=O)[O-])SCc4ccccc4

InChi [?]:

InChI=1/C25H23N5O5S/c1-34-20-12-13-21(22(14-20)35-2)24(31)26-15-23-27-28-25(36-16-17-6-4-3-5-7-17)29(23)18-8-10-19(11-9-18)30(32)33/h3-14H,15-16H2,1-2H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,10,34,33,35,32,36,21,25,22,24,4,5,8,14,30,31,20,23,3,6,7,15,11,18,13,16,17,19,26,12,27,28,2,9,29/E:(4,5)(6,7)(8,9)(10,11)(32,33)/CRV:30.5/rA:36nCOCCCCCCOCCONCCNNCNCCCCCCN+OO-SCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s18;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₅O₅S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	7.6812
Area:	767.362
Solvation:	-11.5028
Coulombic:	-59.7204

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	505.547
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.84
LogP (Chemaxon):	3.71

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