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Chemical ID: 4491356

Chemical ID:

4491356

Name [?]:

2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)-acetamide

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2ccccc2F)c3ccccc3

InChi [?]:

InChI=1/C19H17FN4OS/c1-2-12-24-18(14-8-4-3-5-9-14)22-23-19(24)26-13-17(25)21-16-11-7-6-10-15(16)20/h2-11H,1,12-13H2,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,2,24,23,25,17,16,22,26,18,15,3,10,21,19,14,11,5,8,20,13,6,7,4,12,9/E:(4,5)(8,9)/rA:26nCCCNCNNCSCCONCCCCCCFCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s5;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇FN₄OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1878
Area:	574.473
Solvation:	-3.17408
Coulombic:	-40.7736

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	368.429
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.31
LogP (Chemaxon):	3.53

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