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Chemical ID: 3840753

CC(C(=O)Nc1cccc2c1cccc2)Sc3nnc(n3c4ccccc4)C5CCCCC5

Chemical ID:

3840753

Name [?]:

2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthyl)propanamide

SMILES [?]:

CC(C(=O)Nc1cccc2c1cccc2)Sc3nnc(n3c4ccccc4)C5CCCCC5

InChi [?]:

InChI=1/C27H28N4OS/c1-19(26(32)28-24-18-10-14-20-11-8-9-17-23(20)24)33-27-30-29-25(21-12-4-2-5-13-21)31(27)22-15-6-3-7-16-22/h3,6-11,14-19,21H,2,4-5,12-13H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,31,25,30,32,24,26,14,13,8,15,29,33,9,23,27,12,7,2,10,28,22,11,6,20,3,17,5,19,18,21,4,16/E:(4,5)(6,7)(12,13)(15,16)/rA:33cCCCONCCCCCCCCCCSCNNCNCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;d12;s13;s10d14;s2;s16;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s20;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄OS
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	14.5591
Area:	693.518
Solvation:	-2.77886
Coulombic:	-36.2796

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	456.604
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.85
LogP (Chemaxon):	6.11

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

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Chemical Mix	Source	External ID	Descriptor	Value