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Chemical ID: 6622023

COc1ccccc1NC(=O)CSc2nnc(n2c3ccccc3)Cc4ccccc4

Chemical ID:

6622023

Name [?]:

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

SMILES [?]:

COc1ccccc1NC(=O)CSc2nnc(n2c3ccccc3)Cc4ccccc4

InChi [?]:

InChI=1/C24H22N4O2S/c1-30-21-15-9-8-14-20(21)25-23(29)17-31-24-27-26-22(16-18-10-4-2-5-11-18)28(24)19-12-6-3-7-13-19/h2-15H,16-17H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,29,22,28,30,21,23,6,5,27,31,20,24,7,4,25,12,26,19,8,3,17,10,14,9,16,15,18,11,2,13/E:(4,5)(6,7)(10,11)(12,13)/rA:31nCOCCCCCCNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3729
Area:	661.957
Solvation:	-4.17605
Coulombic:	-42.2915

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.523
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.82
LogP (Chemaxon):	4.29

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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