ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5440618

c1ccc2c(c1)cccc2Cc3nnc(n3C4CCCCC4)SCc5ccc(cc5)Cl

Chemical ID:

5440618

Name [?]:

3-[(4-chlorophenyl)methylsulfanyl]-4-cyclohexyl-5-(1-naphthylmethyl)-1,2,4-triazole

SMILES [?]:

c1ccc2c(c1)cccc2Cc3nnc(n3C4CCCCC4)SCc5ccc(cc5)Cl

InChi [?]:

InChI=1/C26H26ClN3S/c27-22-15-13-19(14-16-22)18-31-26-29-28-25(30(26)23-10-2-1-3-11-23)17-21-9-6-8-20-7-4-5-12-24(20)21/h4-9,12-16,23H,1-3,10-11,17-18H2

InChi Info:

AuxInfo=1/0/N:20,19,21,1,2,8,6,7,9,18,22,3,26,30,27,29,11,24,25,5,10,28,17,4,12,15,31,13,14,16,23/E:(2,3)(10,11)(13,14)(15,16)/rA:31nCCCCCCCCCCCCNNCNCCCCCCSCCCCCCCCl/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s17s21;s15;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆ClN₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.6912
Area:	667.419
Solvation:	-1.9943
Coulombic:	-17.2626

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	448.024
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	9.03
LogP (Chemaxon):	7.15

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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