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Chemical ID: 4466275

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC)C

Chemical ID:

4466275

Name [?]:

2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)-acetamide

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC)C

InChi [?]:

InChI=1/C22H26N4O2S/c1-14-10-15(2)21(16(3)11-14)23-20(27)13-29-22-25-24-19(26(22)4)12-17-6-8-18(28-5)9-7-17/h6-11H,12-13H2,1-5H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,8,29,19,28,22,26,23,25,7,3,20,12,2,6,4,21,24,17,10,5,14,9,16,15,18,11,27,13/E:(2,3)(6,7)(8,9)(10,11)(15,16)/rA:29nCCCCCCCCNCOCSCNNCNCCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;s21;d22;s23;d24;d21s25;s24;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5739
Area:	652.904
Solvation:	-4.74873
Coulombic:	-38.8505

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	410.534
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.15
LogP (Chemaxon):	2.98

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