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Chemical ID: 5119420

Cc1ccc(cc1NC(=O)C(C)Sc2nnc(n2c3ccccc3)c4ccco4)[N+](=O)[O-]

Chemical ID:

5119420

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1NC(=O)C(C)Sc2nnc(n2c3ccccc3)c4ccco4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H19N5O4S/c1-14-10-11-17(27(29)30)13-18(14)23-21(28)15(2)32-22-25-24-20(19-9-6-12-31-19)26(22)16-7-4-3-5-8-16/h3-13,15H,1-2H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,12,22,21,23,27,20,24,26,3,4,28,6,2,11,19,5,7,25,17,9,14,8,16,15,18,30,10,31,32,29,13/E:(4,5)(7,8)(29,30)/CRV:27.5/rA:32cCCCCCCCNCOCCSCNNCNCCCCCCCCCCON+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s17;d25;s26;d27;s25s28;s5;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₅O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	7.56516
Area:	668.493
Solvation:	-9.14717
Coulombic:	-52.7325

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	449.484
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.09
LogP (Chemaxon):	3.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value