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Chemical ID: 4788895

CCn1c(nnc1SCC(=O)Nc2c(cc(cc2C)C)C)c3ccc(cc3)Cl

Chemical ID:

4788895

Name [?]:

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2c(cc(cc2C)C)C)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H23ClN4OS/c1-5-26-20(16-6-8-17(22)9-7-16)24-25-21(26)28-12-18(27)23-19-14(3)10-13(2)11-15(19)4/h6-11H,5,12H2,1-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,2,23,27,24,26,17,15,9,16,18,14,22,25,10,13,4,7,28,12,5,6,3,11,8/E:(3,4)(6,7)(8,9)(10,11)(14,15)/rA:28nCCNCNNCSCCONCCCCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s14;s4;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃ClN₄OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1379
Area:	644.097
Solvation:	-2.96451
Coulombic:	-34.0451

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	414.952
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.46
LogP (Chemaxon):	4.26

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