ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6453098

Cc1cc(ccc1NCc2nnc(n2c3ccccc3)SCc4ccccc4)Cl

Chemical ID:

6453098

Name [?]:

N-[(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-4-chloro-2-methyl-aniline

SMILES [?]:

Cc1cc(ccc1NCc2nnc(n2c3ccccc3)SCc4ccccc4)Cl

InChi [?]:

InChI=1/C23H21ClN4S/c1-17-14-19(24)12-13-21(17)25-15-22-26-27-23(28(22)20-10-6-3-7-11-20)29-16-18-8-4-2-5-9-18/h2-14,25H,15-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,26,18,25,27,17,19,24,28,16,20,5,6,3,9,22,2,23,4,15,7,10,13,29,8,11,12,14,21/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCCCCNCCNNCNCCCCCCSCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;s23;d24;s25;d26;d23s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁ClN₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4894
Area:	668.074
Solvation:	-2.21248
Coulombic:	-28.1642

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	420.958
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	7.33
LogP (Chemaxon):	5.92

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