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Chemical ID: 7350204

Cc1ccc(c(c1Cl)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)F)Cl

Chemical ID:

7350204

Name [?]:

2-[[4-allyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-3-methyl-phenyl)-acetamide

SMILES [?]:

Cc1ccc(c(c1Cl)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)F)Cl

InChi [?]:

InChI=1/C20H17Cl2FN4OS/c1-3-10-27-19(13-5-7-14(23)8-6-13)25-26-20(27)29-11-16(28)24-18-15(21)9-4-12(2)17(18)22/h3-9H,1,10-11H2,2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:21,1,20,3,23,27,24,26,4,19,12,2,22,25,5,10,7,6,17,14,29,8,28,9,16,15,18,11,13/E:(5,6)(7,8)/rA:29nCCCCCCCClNCOCSCNNCNCCCCCCCCCFCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇Cl₂FN₄OS
All Atoms:	46
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.281
Area:	644.158
Solvation:	-3.82291
Coulombic:	-39.5023

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	451.345
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.78
LogP (Chemaxon):	4.38

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

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

Chemical Mix	Source	External ID	Descriptor	Value