ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6767281

c1ccc(cc1)CSc2nnc(n2c3ccccc3)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

6767281

Name [?]:

3-benzylsulfanyl-5-(3-nitrophenyl)-4-phenyl-1,2,4-triazole

SMILES [?]:

c1ccc(cc1)CSc2nnc(n2c3ccccc3)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H16N4O2S/c26-25(27)19-13-7-10-17(14-19)20-22-23-21(24(20)18-11-5-2-6-12-18)28-15-16-8-3-1-4-9-16/h1-14H,15H2

InChi Info:

AuxInfo=1/0/N:1,17,2,6,16,18,22,3,5,21,15,19,23,25,7,4,20,14,24,12,9,11,10,13,26,27,28,8/E:(3,4)(5,6)(8,9)(11,12)(26,27)/CRV:25.5/rA:28nCCCCCCCSCNNCNCCCCCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₄O₂S
All Atoms:	44
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.61577
Area:	583.611
Solvation:	-6.97452
Coulombic:	-27.8556

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	388.444
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.84
LogP (Chemaxon):	5.57

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