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Chemical ID: 5893441

Cc1ccc(cc1)n2c(nnc2SCc3ccccc3C)CNC(=O)Cc4cccs4

Chemical ID:

5893441

Name [?]:

N-[[5-(o-tolylmethylsulfanyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]methyl]-2-(2-thienyl)acetamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3ccccc3C)CNC(=O)Cc4cccs4

InChi [?]:

InChI=1/C24H24N4OS2/c1-17-9-11-20(12-10-17)28-22(15-25-23(29)14-21-8-5-13-30-21)26-27-24(28)31-16-19-7-4-3-6-18(19)2/h3-13H,14-16H2,1-2H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,21,18,17,29,19,16,28,3,7,4,6,30,26,22,14,2,20,15,5,27,9,24,12,23,10,11,8,25,31,13/E:(9,10)(11,12)/rA:31nCCCCCCCNCNNCSCCCCCCCCCNCOCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s9;s22;s23;d24;s24;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄N₄OS₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3482
Area:	706.152
Solvation:	-3.30558
Coulombic:	-35.2924

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	448.606
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.99
LogP (Chemaxon):	4.72

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