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Chemical ID: 5384415

Cc1ccc(cc1C)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccc(cc3)OC

Chemical ID:

5384415

Name [?]:

N-(3,4-dimethylphenyl)-2-[5-[(4-methoxyphenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-acetamide

SMILES [?]:

Cc1ccc(cc1C)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccc(cc3)OC

InChi [?]:

InChI=1/C22H25N5O3S/c1-14-5-6-17(11-15(14)2)24-20(28)12-19-25-26-22(27(19)3)31-13-21(29)23-16-7-9-18(30-4)10-8-16/h5-11H,12-13H2,1-4H3,(H,23,29)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,8,18,31,3,4,25,29,26,28,6,12,20,2,7,24,5,27,13,10,21,16,23,9,14,15,17,11,22,30,19/E:(7,8)(9,10)/rA:31nCCCCCCCCNCOCCNNCNCSCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.363
Area:	698.199
Solvation:	-6.09196
Coulombic:	-56.795

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.532
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.16
LogP (Chemaxon):	3.37

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