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Chemical ID: 5305406

C=CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)F)COc3ccccc3

Chemical ID:

5305406

Name [?]:

2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluoro-phenyl)-acetamide

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)F)COc3ccccc3

InChi [?]:

InChI=1/C20H18ClFN4O2S/c1-2-10-26-18(12-28-15-6-4-3-5-7-15)24-25-20(26)29-13-19(27)23-14-8-9-17(22)16(21)11-14/h2-9,11H,1,10,12-13H2,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,2,27,26,28,25,29,15,16,3,19,22,10,14,24,18,17,5,11,8,20,21,13,6,7,4,12,23,9/E:(4,5)(6,7)/rA:29nCCCNCNNCSCCONCCCCCCClFCOCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s17;s5;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈ClFN₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1733
Area:	657.661
Solvation:	-5.26828
Coulombic:	-45.7022

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	432.9
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.61
LogP (Chemaxon):	4.19

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