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Chemical ID: 6183156

Cc1ccc(cc1[N+](=O)[O-])C(=O)NCc2nnc(n2c3ccc(cc3)[N+](=O)[O-])SC

Chemical ID:

6183156

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)NCc2nnc(n2c3ccc(cc3)[N+](=O)[O-])SC

InChi [?]:

InChI=1/C18H16N6O5S/c1-11-3-4-12(9-15(11)24(28)29)17(25)19-10-16-20-21-18(30-2)22(16)13-5-7-14(8-6-13)23(26)27/h3-9H,10H2,1-2H3,(H,19,25)

InChi Info:

AuxInfo=1/1/N:1,30,3,4,21,25,22,24,6,14,2,5,20,23,7,15,11,18,13,16,17,19,26,8,12,27,28,9,10,29/E:(5,6)(7,8)(26,27)(28,29)/CRV:23.5,24.5/rA:30nCCCCCCCN+OO-CONCCNNCNCCCCCCN+OO-SC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s18;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₆O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	2.60963
Area:	656.763
Solvation:	-13.8095
Coulombic:	-56.1054

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	428.423
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.56
LogP (Chemaxon):	2.96

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