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Chemical ID: 7533348

CC(C)C(c1nnc(n1CC=C)SCC(=O)c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccccc3

Chemical ID:

7533348

Name [?]:

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

SMILES [?]:

CC(C)C(c1nnc(n1CC=C)SCC(=O)c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccccc3

InChi [?]:

InChI=1/C24H25N5O4S/c1-4-13-28-22(21(16(2)3)25-23(31)17-9-6-5-7-10-17)26-27-24(28)34-15-20(30)18-11-8-12-19(14-18)29(32)33/h4-12,14,16,21H,1,13,15H2,2-3H3,(H,25,31)

InChi Info:

AuxInfo=1/1/N:12,1,3,11,32,31,33,19,30,34,18,20,10,22,14,2,29,17,21,15,4,5,27,8,26,6,7,9,23,16,28,24,25,13/E:(2,3)(6,7)(9,10)(32,33)/CRV:29.5/rA:34cCCCCCNNCNCCCSCCOCCCCCCN+OO-NCOCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s9;s10;d11;s8;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s4;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅N₅O₄S
All Atoms:	59
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	8.83827
Area:	733.136
Solvation:	-9.49012
Coulombic:	-56.5446

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	12
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.85
LogP (Chemaxon):	None

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