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Chemical ID: 5925292

Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)NC(c4ccccc4)c5ccccc5

Chemical ID:

5925292

Name [?]:

N-benzhydryl-2-[[4-(4-methoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)NC(c4ccccc4)c5ccccc5

InChi [?]:

InChI=1/C31H28N4O2S/c1-22-13-15-25(16-14-22)30-33-34-31(35(30)26-17-19-27(37-2)20-18-26)38-21-28(36)32-29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-20,29H,21H2,1-2H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,20,30,36,29,31,35,37,28,32,34,38,3,7,4,6,14,18,15,17,22,2,27,33,5,13,16,23,26,8,11,25,9,10,12,24,19,21/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/rA:38nCCCCCCCCNNCNCCCCCCOCSCCONCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s26;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₈N₄O₂S
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0004
Area:	789.493
Solvation:	-4.73691
Coulombic:	-44.9792

Bond Count [?]

All:	42
Single:	27
Double:	15
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	520.646
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	8.17
LogP (Chemaxon):	6.39

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value