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Chemical ID: 4458307

Chemical ID:

4458307

Name [?]:

3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole

SMILES [?]:

COCCn1c(nnc1SCCOc2ccccc2Cl)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C19H19Cl2N3O2S/c1-25-11-10-24-18(14-6-8-15(20)9-7-14)22-23-19(24)27-13-12-26-17-5-3-2-4-16(17)21/h2-9H,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,16,18,15,22,26,23,25,4,3,12,11,21,24,19,14,6,9,27,20,7,8,5,2,13,10/E:(6,7)(8,9)/rA:27nCOCCNCNNCSCCOCCCCCCClCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s6;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉Cl₂N₃O₂S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5557
Area:	663.033
Solvation:	-4.02009
Coulombic:	-31.7846

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	424.345
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.77
LogP (Chemaxon):	4.77

Name Annotations

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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