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Chemical ID: 7408010

Cc1ccc(cc1F)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl

Chemical ID:

7408010

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1F)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H20ClFN4O2S/c1-3-10-27-19(12-29-17-8-5-15(22)6-9-17)25-26-21(27)30-13-20(28)24-16-7-4-14(2)18(23)11-16/h3-9,11H,1,10,12-13H2,2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:21,1,20,3,26,28,4,25,29,19,6,22,12,2,27,5,24,7,17,10,14,30,8,9,16,15,18,11,23,13/E:(5,6)(8,9)/rA:30nCCCCCCCFNCOCSCNNCNCCCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀ClFN₄O₂S
All Atoms:	50
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9983
Area:	684.462
Solvation:	-5.11325
Coulombic:	-45.7223

Bond Count [?]

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

Chemical Properties

Molecular Weight:	446.926
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.84
LogP (Chemaxon):	4.66

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