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Chemical ID: 5513383

CCOc1ccc(cc1CSc2nnc(n2C3CCCCC3)Cc4cccc5c4cccc5)C(=O)C

Chemical ID:

5513383

Name [?]:

1-[3-[[4-cyclohexyl-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxy-phenyl]ethanone

SMILES [?]:

CCOc1ccc(cc1CSc2nnc(n2C3CCCCC3)Cc4cccc5c4cccc5)C(=O)C

InChi [?]:

InChI=1/C30H33N3O2S/c1-3-35-28-17-16-23(21(2)34)18-25(28)20-36-30-32-31-29(33(30)26-13-5-4-6-14-26)19-24-12-9-11-22-10-7-8-15-27(22)24/h7-12,15-18,26H,3-6,13-14,19-20H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,36,2,20,19,21,32,31,26,33,27,25,18,22,30,6,5,8,23,10,34,28,7,24,9,17,29,4,15,12,14,13,16,35,3,11/E:(5,6)(13,14)/rA:36nCCOCCCCCCCSCNNCNCCCCCCCCCCCCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s17s21;s15;s23;s24;d25;s26;d27;d24s28;s29;d30;s31;s28d32;s7;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₃N₃O₂S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2521
Area:	752.064
Solvation:	-4.54947
Coulombic:	-29.8552

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	499.668
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	8.59
LogP (Chemaxon):	6.03

Name Annotations

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

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