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Chemical ID: 5117412

COc1ccc(cc1OC)c2nnc(n2c3ccccc3)SCC(=O)Nc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5117412

Name [?]:

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-acetamide

SMILES [?]:

COc1ccc(cc1OC)c2nnc(n2c3ccccc3)SCC(=O)Nc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21N5O5S/c1-33-20-13-8-16(14-21(20)34-2)23-26-27-24(28(23)18-6-4-3-5-7-18)35-15-22(30)25-17-9-11-19(12-10-17)29(31)32/h3-14H,15H2,1-2H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,10,19,18,20,17,21,5,28,32,29,31,4,7,23,6,27,16,30,3,8,24,11,14,26,12,13,15,33,25,34,35,2,9,22/E:(4,5)(6,7)(9,10)(11,12)(31,32)/CRV:29.5/rA:35nCOCCCCCCOCCNNCNCCCCCCSCCONCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₅O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.38793
Area:	727.634
Solvation:	-11.8029
Coulombic:	-58.4179

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	491.52
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.43
LogP (Chemaxon):	4.15

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