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Chemical ID: 5977559

Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)C(C)NC(=O)C(C)(C)C

Chemical ID:

5977559

Name [?]:

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(p-tolyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-propanamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)C(C)NC(=O)C(C)(C)C

InChi [?]:

InChI=1/C23H27FN4OS/c1-15-6-12-19(13-7-15)28-20(16(2)25-21(29)23(3,4)5)26-27-22(28)30-14-17-8-10-18(24)11-9-17/h6-13,16H,14H2,1-5H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,23,28,29,30,3,7,16,20,17,19,4,6,14,2,22,15,18,5,9,25,12,27,21,24,10,11,8,26,13/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/rA:30cCCCCCCCNCNNCSCCCCCCCFCCNCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s9;s22;s22;s24;d25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇FN₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6156
Area:	672.179
Solvation:	-3.18889
Coulombic:	-39.8132

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	426.551
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.39
LogP (Chemaxon):	5.53

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

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Chemical Mix	Source	External ID	Descriptor	Value