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Chemical ID: 4502368

CCn1c(nnc1SCC(=O)Nc2cccc(c2)F)CC(=O)Nc3ccc(cc3)C

Chemical ID:

4502368

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cccc(c2)F)CC(=O)Nc3ccc(cc3)C

InChi [?]:

InChI=1/C21H22FN5O2S/c1-3-27-18(12-19(28)23-16-9-7-14(2)8-10-16)25-26-21(27)30-13-20(29)24-17-6-4-5-15(22)11-17/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,30,2,15,16,14,26,28,25,29,18,20,9,27,17,24,13,4,21,10,7,19,23,12,5,6,3,22,11,8/E:(7,8)(9,10)/rA:30nCCNCNNCSCCONCCCCCCFCCONCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂FN₅O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0238
Area:	661.955
Solvation:	-5.52506
Coulombic:	-54.0994

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	427.496
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.39
LogP (Chemaxon):	3.64

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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