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Chemical ID: 7380725

Chemical ID:

7380725

Name [?]:

4-allyl-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole

SMILES [?]:

C=CCn1c(nnc1SCc2cccc(c2)F)c3ccc(cc3)F

InChi [?]:

InChI=1/C18H15F2N3S/c1-2-10-23-17(14-6-8-15(19)9-7-14)21-22-18(23)24-12-13-4-3-5-16(20)11-13/h2-9,11H,1,10,12H2

InChi Info:

AuxInfo=1/0/N:1,2,13,12,14,19,23,20,22,3,16,10,11,18,21,15,5,8,24,17,6,7,4,9/E:(6,7)(8,9)/rA:24nCCCNCNNCSCCCCCCCFCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s5;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅F₂N₃S
All Atoms:	39
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.008
Area:	529.72
Solvation:	-3.23496
Coulombic:	-24.0608

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	343.395
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	6.44
LogP (Chemaxon):	5.23

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