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Chemical ID: 5297825

Chemical ID:

5297825

Name [?]:

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole

SMILES [?]:

CCn1c(nnc1SCc2ccc(cc2Cl)Cl)c3ccccc3OC

InChi [?]:

InChI=1/C18H17Cl2N3OS/c1-3-23-17(14-6-4-5-7-16(14)24-2)21-22-18(23)25-11-12-8-9-13(19)10-15(12)20/h4-10H,3,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,20,21,19,22,11,12,14,9,10,13,18,15,23,4,7,17,16,5,6,3,24,8/rA:25nCCNCNNCSCCCCCCCClClCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s4;s18;d19;s20;d21;d18s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇Cl₂N₃OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7472
Area:	598.083
Solvation:	-3.20483
Coulombic:	-22.7536

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	394.319
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.08
LogP (Chemaxon):	5.33

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