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Chemical ID: 5460446

Cc1cc(ccc1CCCc2nnc(n2C)SCC(=O)c3ccc(cc3)OC)OC

Chemical ID:

5460446

Name [?]:

2-[[5-[3-(4-methoxy-2-methyl-phenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)-ethanone

SMILES [?]:

Cc1cc(ccc1CCCc2nnc(n2C)SCC(=O)c3ccc(cc3)OC)OC

InChi [?]:

InChI=1/C23H27N3O3S/c1-16-14-20(29-4)13-8-17(16)6-5-7-22-24-25-23(26(22)2)30-15-21(27)18-9-11-19(28-3)12-10-18/h8-14H,5-7,15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,16,28,30,9,8,10,6,22,26,23,25,5,3,18,2,7,21,24,4,19,11,14,12,13,15,20,27,29,17/E:(9,10)(11,12)/rA:30nCCCCCCCCCCCNNCNCSCCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;s4;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6098
Area:	695.673
Solvation:	-5.78204
Coulombic:	-34.4056

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	425.545
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.93
LogP (Chemaxon):	3.87

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