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Chemical ID: 4489570

Cc1ccc(cc1)C(=O)NCCc2nnc(n2CC=C)SCc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4489570

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)NCCc2nnc(n2CC=C)SCc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H23N5O3S/c1-3-14-26-20(12-13-23-21(28)18-8-4-16(2)5-9-18)24-25-22(26)31-15-17-6-10-19(11-7-17)27(29)30/h3-11H,1,12-15H2,2H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:20,1,19,3,7,24,28,4,6,25,27,12,11,18,22,2,23,5,26,13,8,16,10,14,15,17,29,9,30,31,21/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:27.5/rA:31nCCCCCCCCONCCCNNCNCCCSCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.26234
Area:	704.226
Solvation:	-8.34331
Coulombic:	-48.7127

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	437.516
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.65
LogP (Chemaxon):	4.19

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