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Chemical ID: 7293469

COCCCn1c(nnc1SCC(=O)Nc2ccccc2F)c3ccc(cc3)Cl

Chemical ID:

7293469

Name [?]:

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

SMILES [?]:

COCCCn1c(nnc1SCC(=O)Nc2ccccc2F)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C20H20ClFN4O2S/c1-28-12-4-11-26-19(14-7-9-15(21)10-8-14)24-25-20(26)29-13-18(27)23-17-6-3-2-5-16(17)22/h2-3,5-10H,4,11-13H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,19,18,4,20,17,24,28,25,27,5,3,12,23,26,21,16,13,7,10,29,22,15,8,9,6,14,2,11/E:(7,8)(9,10)/rA:29nCOCCCNCNNCSCCONCCCCCCFCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s7;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀ClFN₄O₂S
All Atoms:	49
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5642
Area:	664.334
Solvation:	-5.04412
Coulombic:	-46.1522

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	434.916
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.48
LogP (Chemaxon):	3.19

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