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Chemical ID: 5304657

Chemical ID:

5304657

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2nnc(n2CC=C)SCc3ccccc3F

InChi [?]:

InChI=1/C19H18FN3S/c1-3-12-23-18(15-10-8-14(2)9-11-15)21-22-19(23)24-13-16-6-4-5-7-17(16)20/h3-11H,1,12-13H2,2H3

InChi Info:

AuxInfo=1/0/N:15,1,14,20,21,19,22,3,7,4,6,13,17,2,5,18,23,8,11,24,9,10,12,16/E:(8,9)(10,11)/rA:24nCCCCCCCCNNCNCCCSCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s11;s16;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈FN₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3564
Area:	546.032
Solvation:	-2.29441
Coulombic:	-21.284

Bond Count [?]

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

Chemical Properties

Molecular Weight:	339.431
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	6.72
LogP (Chemaxon):	5.55

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value