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Chemical ID: 5369034

CCn1c(nnc1SCC(=O)Nc2cccc(c2C)Cl)CC(=O)Nc3ccc(cc3)F

Chemical ID:

5369034

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cccc(c2C)Cl)CC(=O)Nc3ccc(cc3)F

InChi [?]:

InChI=1/C21H21ClFN5O2S/c1-3-28-18(11-19(29)24-15-9-7-14(23)8-10-15)26-27-21(28)31-12-20(30)25-17-6-4-5-16(22)13(17)2/h4-10H,3,11-12H2,1-2H3,(H,24,29)(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,19,2,15,16,14,27,29,26,30,21,9,18,28,25,17,13,4,22,10,7,20,31,24,12,5,6,3,23,11,8/E:(7,8)(9,10)/rA:31nCCNCNNCSCCONCCCCCCCClCCONCCCCCCF/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s17;s4;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁ClFN₅O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7266
Area:	685.052
Solvation:	-5.3997
Coulombic:	-54.4142

Bond Count [?]

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

Chemical Properties

Molecular Weight:	461.941
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.8
LogP (Chemaxon):	3.5

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