ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4108879

c1ccc(cc1)Cc2nnc(n2c3ccccc3)SCC(=O)NCc4ccccc4

Chemical ID:

4108879

Name [?]:

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

SMILES [?]:

c1ccc(cc1)Cc2nnc(n2c3ccccc3)SCC(=O)NCc4ccccc4

InChi [?]:

InChI=1/C24H22N4OS/c29-23(25-17-20-12-6-2-7-13-20)18-30-24-27-26-22(16-19-10-4-1-5-11-19)28(24)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,28,16,2,6,27,29,15,17,3,5,26,30,14,18,7,24,20,4,25,13,8,21,11,23,9,10,12,22,19/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:30nCCCCCCCCNNCNCCCCCCSCCONCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2876
Area:	659.185
Solvation:	-3.19206
Coulombic:	-36.1872

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	414.524
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.05
LogP (Chemaxon):	4.16

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