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Chemical ID: 5978261

Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)C)C(Cc4ccccc4)NC(=O)C5CCCC5

Chemical ID:

5978261

Name [?]:

N-[1-[5-(m-tolylmethylsulfanyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]-2-phenyl-ethyl]cyclopentanecarboxamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)C)C(Cc4ccccc4)NC(=O)C5CCCC5

InChi [?]:

InChI=1/C31H34N4OS/c1-22-15-17-27(18-16-22)35-29(33-34-31(35)37-21-25-12-8-9-23(2)19-25)28(20-24-10-4-3-5-11-24)32-30(36)26-13-6-7-14-26/h3-5,8-12,15-19,26,28H,6-7,13-14,20-21H2,1-2H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,21,27,26,28,35,36,17,18,25,29,16,34,37,3,7,4,6,20,23,14,2,19,24,15,33,5,22,9,31,12,30,10,11,8,32,13/E:(4,5)(6,7)(10,11)(13,14)(15,16)(17,18)/rA:37cCCCCCCCNCNNCSCCCCCCCCCCCCCCCCNCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s9;s22;s23;s24;d25;s26;d27;d24s28;s22;s30;d31;s31;s33;s34;s35;s33s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₄N₄OS
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	16.1351
Area:	759.642
Solvation:	-2.85593
Coulombic:	-37.4483

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	510.694
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	8.71
LogP (Chemaxon):	7.17

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value