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Chemical ID: 7522489

CCn1c(nnc1SCc2ccc(cc2Cl)Cl)C(CO)NC(=O)c3ccccc3Cl

Chemical ID:

7522489

Name [?]:

2-chloro-N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxy-ethyl]-benzamide

SMILES [?]:

CCn1c(nnc1SCc2ccc(cc2Cl)Cl)C(CO)NC(=O)c3ccccc3Cl

InChi [?]:

InChI=1/C20H19Cl3N4O2S/c1-2-27-18(17(10-28)24-19(29)14-5-3-4-6-15(14)22)25-26-20(27)30-11-12-7-8-13(21)9-16(12)23/h3-9,17,28H,2,10-11H2,1H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,2,26,27,25,28,11,12,14,19,9,10,13,24,29,15,18,4,22,7,17,30,16,21,5,6,3,20,23,8/rA:30cCCNCNNCSCCCCCCCClClCCONCOCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s4;s18;s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉Cl₃N₄O₂S
All Atoms:	49
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	13.672
Area:	706.008
Solvation:	-3.97815
Coulombic:	-53.5123

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.36
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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