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Chemical ID: 5558548

Chemical ID:

5558548

Name [?]:

4-benzyl-3-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-5-methyl-1,2,4-triazole

SMILES [?]:

Cc1nnc(n1Cc2ccccc2)SCc3ccc(c(c3)F)OC

InChi [?]:

InChI=1/C18H18FN3OS/c1-13-20-21-18(22(13)11-14-6-4-3-5-7-14)24-12-15-8-9-17(23-2)16(19)10-15/h3-10H,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,11,10,12,9,13,17,18,21,7,15,2,8,16,20,19,5,22,3,4,6,23,14/E:(4,5)(6,7)/rA:24nCCNNCNCCCCCCCSCCCCCCCFOC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s5;s14;s15;s16;d17;s18;d19;d16s20;s20;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈FN₃OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.09965
Area:	542.482
Solvation:	-4.46239
Coulombic:	-24.7199

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	343.42
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	5.57
LogP (Chemaxon):	3.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value