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Chemical ID: 5355326

Chemical ID:

5355326

Name [?]:

3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole

SMILES [?]:

Cn1c(nnc1SCc2ccc(cc2)Cl)COc3ccc(cc3)OC

InChi [?]:

InChI=1/C18H18ClN3O2S/c1-22-17(11-24-16-9-7-15(23-2)8-10-16)20-21-18(22)25-12-13-3-5-14(19)6-4-13/h3-10H,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,10,14,11,13,20,22,19,23,16,8,9,12,21,18,3,6,15,4,5,2,24,17,7/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCNCNNCSCCCCCCCClCOCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s3;s16;s17;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈ClN₃O₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7456
Area:	604.946
Solvation:	-4.37807
Coulombic:	-29.0145

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	375.873
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.72
LogP (Chemaxon):	3.97

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