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Chemical ID: 4489805

Cc1ccccc1C(=O)NCCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4489805

Name [?]:

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

SMILES [?]:

Cc1ccccc1C(=O)NCCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H24N6O4S/c1-3-14-28-20(12-13-24-22(31)19-7-5-4-6-16(19)2)26-27-23(28)34-15-21(30)25-17-8-10-18(11-9-17)29(32)33/h3-11H,1,12-15H2,2H3,(H,24,31)(H,25,30)

InChi Info:

AuxInfo=1/1/N:20,1,19,4,5,3,6,27,31,28,30,12,11,18,22,2,26,29,7,13,23,8,16,10,25,14,15,17,32,24,9,33,34,21/E:(8,9)(10,11)(32,33)/CRV:29.5/rA:34nCCCCCCCCONCCCNNCNCCCSCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₆O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	9.19657
Area:	748.123
Solvation:	-9.5065
Coulombic:	-66.5957

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	480.541
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.68
LogP (Chemaxon):	3.28

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