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Chemical ID: 6599527

CCCCCCn1c(nnc1SCC(=O)Nc2c(cc(cn2)Cl)Cl)c3ccc(cc3)Cl

Chemical ID:

6599527

Name [?]:

2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridyl)-acetamide

SMILES [?]:

CCCCCCn1c(nnc1SCC(=O)Nc2c(cc(cn2)Cl)Cl)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H22Cl3N5OS/c1-2-3-4-5-10-29-20(14-6-8-15(22)9-7-14)27-28-21(29)31-13-18(30)26-19-17(24)11-16(23)12-25-19/h6-9,11-12H,2-5,10,13H2,1H3,(H,25,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,5,26,30,27,29,6,19,21,13,25,28,20,18,14,17,8,11,31,23,24,22,16,9,10,7,15,12/E:(6,7)(8,9)/rA:31nCCCCCCNCNNCSCCONCCCCCNClClCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s18;s8;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂Cl₃N₅OS
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	15.4607
Area:	759.755
Solvation:	-3.53316
Coulombic:	-39.7151

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	498.857
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	8.36
LogP (Chemaxon):	5.59

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