ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7358486

Cc1cccc(c1)c2nnc(n2c3ccccc3)SCC(=O)Nc4ccc5c(c4)CCC5

Chemical ID:

7358486

Name [?]:

N-indan-5-yl-2-[[5-(m-tolyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1cccc(c1)c2nnc(n2c3ccccc3)SCC(=O)Nc4ccc5c(c4)CCC5

InChi [?]:

InChI=1/C26H24N4OS/c1-18-7-5-10-21(15-18)25-28-29-26(30(25)23-11-3-2-4-12-23)32-17-24(31)27-22-14-13-19-8-6-9-20(19)16-22/h2-5,7,10-16H,6,8-9,17H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,4,31,3,32,30,5,14,18,26,25,7,29,20,2,27,28,6,24,13,21,8,11,23,9,10,12,22,19/E:(3,4)(11,12)/rA:32nCCCCCCCCNNCNCCCCCCSCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₄OS
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.9377
Area:	674.761
Solvation:	-2.93129
Coulombic:	-35.3081

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	440.561
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.43
LogP (Chemaxon):	6.0

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