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Chemical ID: 5714453

c1ccc(cc1)Cn2c(nnc2SCC(=O)NC3CC3)c4ccc(cc4)F

Chemical ID:

5714453

Name [?]:

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

SMILES [?]:

c1ccc(cc1)Cn2c(nnc2SCC(=O)NC3CC3)c4ccc(cc4)F

InChi [?]:

InChI=1/C20H19FN4OS/c21-16-8-6-15(7-9-16)19-23-24-20(27-13-18(26)22-17-10-11-17)25(19)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,22,26,23,25,19,20,7,14,4,21,24,18,15,9,12,27,17,10,11,8,16,13/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCCNCNNCSCCONCCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s18s19;s9;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉FN₄OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9796
Area:	591.783
Solvation:	-3.81497
Coulombic:	-38.5015

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	382.456
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.38
LogP (Chemaxon):	3.45

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

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

Chemical Mix	Source	External ID	Descriptor	Value