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Chemical ID: 5925179

Cc1ccc(cc1)n2c(nnc2SCCCC(=O)NCCc3ccccn3)c4cccc(c4)OC

Chemical ID:

5925179

Name [?]:

4-[[5-(3-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-pyridyl)ethyl]butanamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCCCC(=O)NCCc3ccccn3)c4cccc(c4)OC

InChi [?]:

InChI=1/C27H29N5O2S/c1-20-11-13-23(14-12-20)32-26(21-7-5-9-24(19-21)34-2)30-31-27(32)35-18-6-10-25(33)29-17-15-22-8-3-4-16-28-22/h3-5,7-9,11-14,16,19H,6,10,15,17-18H2,1-2H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,35,24,25,30,15,29,23,31,16,3,7,4,6,21,26,20,14,33,2,28,22,5,32,17,9,12,27,19,10,11,8,18,34,13/E:(11,12)(13,14)/rA:35nCCCCCCCNCNNCSCCCCONCCCCCCCNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s9;s28;d29;s30;d31;d28s32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉N₅O₂S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3855
Area:	775.349
Solvation:	-4.99819
Coulombic:	-46.0874

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	487.618
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.3
LogP (Chemaxon):	4.21

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value