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Chemical ID: 5601923

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCC3)C(=O)N)c4ccc(cc4)Cl

Chemical ID:

5601923

Name [?]:

7-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCC3)C(=O)N)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C19H18ClN5O2S2/c1-25-17(10-5-7-11(20)8-6-10)23-24-19(25)28-9-14(26)22-18-15(16(21)27)12-3-2-4-13(12)29-18/h5-8H,2-4,9H2,1H3,(H2,21,27)(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,18,19,17,24,28,25,27,8,23,26,14,15,9,13,20,3,12,6,29,22,11,4,5,2,10,21,7,16/E:(5,6)(7,8)/rA:29nCNCNNCSCCONCCCCSCCCCONCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;s14s18;s13;d20;s20;s3;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈ClN₅O₂S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5307
Area:	662.752
Solvation:	-4.03811
Coulombic:	-58.4838

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	447.963
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	3.62
LogP (Chemaxon):	3.14

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

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Chemical Mix	Source	External ID	Descriptor	Value