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Chemical ID: 5891456

Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)C(C)NC(=O)c4ccc(cc4)C(C)(C)C

Chemical ID:

5891456

Name [?]:

N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(p-tolyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butyl-benzamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)C(C)NC(=O)c4ccc(cc4)C(C)(C)C

InChi [?]:

InChI=1/C30H34N4O2S/c1-20-10-16-25(17-11-20)34-27(32-33-29(34)37-19-22-8-7-9-26(18-22)36-6)21(2)31-28(35)23-12-14-24(15-13-23)30(3,4)5/h7-18,21H,19H2,1-6H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,24,35,36,37,22,17,16,18,3,7,29,33,30,32,4,6,20,14,2,23,15,28,31,5,19,9,26,12,34,25,10,11,8,27,21,13/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)/rA:37cCCCCCCCNCNNCSCCCCCCCOCCCNCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9;s23;s23;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₄N₄O₂S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	16.37
Area:	806.118
Solvation:	-3.78296
Coulombic:	-45.6659

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	514.683
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	8.94
LogP (Chemaxon):	6.64

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value