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Chemical ID: 6622017

c1ccc(cc1)CNC(=O)CSc2nnc(n2c3ccccc3)c4ccccc4

Chemical ID:

6622017

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CNC(=O)CSc2nnc(n2c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C23H20N4OS/c28-21(24-16-18-10-4-1-5-11-18)17-29-23-26-25-22(19-12-6-2-7-13-19)27(23)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,27,21,2,6,26,28,20,22,3,5,25,29,19,23,7,11,4,24,18,9,16,13,8,15,14,17,10,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:29nCCCCCCCNCOCSCNNCNCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1334
Area:	637.875
Solvation:	-2.81348
Coulombic:	-37.3499

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	400.497
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.24
LogP (Chemaxon):	4.32

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