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Chemical ID: 4852998

c1ccc(cc1)n2c(nnc2SCC(=O)NCCc3ccc(cc3)F)c4cccnc4

Chemical ID:

4852998

Name [?]:

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

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCC(=O)NCCc3ccc(cc3)F)c4cccnc4

InChi [?]:

InChI=1/C23H20FN5OS/c24-19-10-8-17(9-11-19)12-14-26-21(30)16-31-23-28-27-22(18-5-4-13-25-15-18)29(23)20-6-2-1-3-7-20/h1-11,13,15H,12,14,16H2,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,28,27,3,5,20,24,21,23,18,29,17,31,13,19,26,22,4,14,8,11,25,30,16,9,10,7,15,12/E:(2,3)(6,7)(8,9)(10,11)/rA:31nCCCCCCNCNNCSCCONCCCCCCCCFCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s22;s8;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀FN₅OS
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3478
Area:	667.661
Solvation:	-4.34372
Coulombic:	-43.1041

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	433.502
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.31
LogP (Chemaxon):	3.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value