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Chemical ID: 5377563

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)F)CC(=O)Nc3ccc(c(c3)C)C

Chemical ID:

5377563

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)F)CC(=O)Nc3ccc(c(c3)C)C

InChi [?]:

InChI=1/C22H24FN5O2S/c1-4-28-19(12-20(29)25-18-8-5-14(2)15(3)11-18)26-27-22(28)31-13-21(30)24-17-9-6-16(23)7-10-17/h5-11H,4,12-13H2,1-3H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,31,30,2,26,15,17,25,14,18,29,20,9,27,28,16,13,24,4,21,10,7,19,12,23,5,6,3,22,11,8/E:(6,7)(9,10)/rA:31nCCNCNNCSCCONCCCCCCFCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s4;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄FN₅O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4225
Area:	678.158
Solvation:	-5.53143
Coulombic:	-53.7858

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	441.523
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.83
LogP (Chemaxon):	4.1

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