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Chemical ID: 4460324

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C#N)c4ccc(cc4Cl)Cl

Chemical ID:

4460324

Name [?]:

N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C#N)c4ccc(cc4Cl)Cl

InChi [?]:

InChI=1/C20H17Cl2N5OS2/c1-27-18(13-7-6-11(21)8-15(13)22)25-26-20(27)29-10-17(28)24-19-14(9-23)12-4-2-3-5-16(12)30-19/h6-8H,2-5,10H2,1H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,19,18,20,17,25,24,27,21,8,26,14,23,13,28,15,9,3,12,6,30,29,22,11,4,5,2,10,7,16/rA:30nCNCNNCSCCONCCCCSCCCCCNCCCCCCClCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;s18;s14s19;s13;t21;s3;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇Cl₂N₅OS₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.826
Area:	693.263
Solvation:	-3.50553
Coulombic:	-36.4746

Bond Count [?]

All:	33
Single:	24
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	478.419
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.65
LogP (Chemaxon):	4.57

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