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Chemical ID: 7275262

COc1ccc(cc1)c2[nH]c(nn2)SCC(=O)N(CCc3ccccc3)CCc4ccccc4

Chemical ID:

7275262

Name [?]:

2-[[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenethyl-acetamide

SMILES [?]:

COc1ccc(cc1)c2[nH]c(nn2)SCC(=O)N(CCc3ccccc3)CCc4ccccc4

InChi [?]:

InChI=1/C27H28N4O2S/c1-33-24-14-12-23(13-15-24)26-28-27(30-29-26)34-20-25(32)31(18-16-21-8-4-2-5-9-21)19-17-22-10-6-3-7-11-22/h2-15H,16-20H2,1H3,(H,28,29,30)

InChi Info:

AuxInfo=1/1/N:1,24,32,23,25,31,33,22,26,30,34,5,7,4,8,20,28,19,27,15,21,29,6,3,16,9,11,10,13,12,18,17,2,14/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/rA:34nCOCCCCCCCNCNNSCCONCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;d9s12;s11;s14;s15;d16;s16;s18;s19;s20;s21;d22;s23;d24;d21s25;s18;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₂S
All Atoms:	62
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4649
Area:	761.616
Solvation:	-4.57549
Coulombic:	-43.6932

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	472.603
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.45
LogP (Chemaxon):	4.94

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