ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4420914

Cn1c(nnc1SCC(=O)N2CCN(CC2)c3ccccc3)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

4420914

Name [?]:

2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)-ethanone

SMILES [?]:

Cn1c(nnc1SCC(=O)N2CCN(CC2)c3ccccc3)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H22N6O3S/c1-24-20(16-6-5-9-18(14-16)27(29)30)22-23-21(24)31-15-19(28)26-12-10-25(11-13-26)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,25,24,18,22,26,13,15,12,16,28,8,23,17,27,9,3,6,4,5,2,14,11,29,10,30,31,7/E:(3,4)(7,8)(10,11)(12,13)(29,30)/CRV:27.5/rA:31nCNCNNCSCCONCCNCCCCCCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s3;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₆O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.32821
Area:	667.695
Solvation:	-9.36417
Coulombic:	-46.3011

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.504
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.69
LogP (Chemaxon):	3.29

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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