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Chemical ID: 5132236

Cc1ccc(cc1[N+](=O)[O-])NC(=O)CSc2nnc(n2C)c3ccc(cc3)O

Chemical ID:

5132236

Name [?]:

2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])NC(=O)CSc2nnc(n2C)c3ccc(cc3)O

InChi [?]:

InChI=1/C18H17N5O4S/c1-11-3-6-13(9-15(11)23(26)27)19-16(25)10-28-18-21-20-17(22(18)2)12-4-7-14(24)8-5-12/h3-9,24H,10H2,1-2H3,(H,19,25)

InChi Info:

AuxInfo=1/1/N:1,21,3,23,27,4,24,26,6,14,2,22,5,25,7,12,19,16,11,18,17,20,8,28,13,9,10,15/E:(4,5)(7,8)(26,27)/CRV:23.5/rA:28nCCCCCCCN+OO-NCOCSCNNCNCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₅O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.65051
Area:	620.64
Solvation:	-8.86548
Coulombic:	-60.3612

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	399.425
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.12
LogP (Chemaxon):	3.43

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