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Chemical ID: 5413398

Cn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)Cl)CC(=O)Nc3ccc(cc3)OC

Chemical ID:

5413398

Name [?]:

N-(3,4-dichlorophenyl)-2-[[5-[(4-methoxyphenyl)carbamoylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)Cl)CC(=O)Nc3ccc(cc3)OC

InChi [?]:

InChI=1/C20H19Cl2N5O3S/c1-27-17(10-18(28)23-12-3-6-14(30-2)7-4-12)25-26-20(27)31-11-19(29)24-13-5-8-15(21)16(22)9-13/h3-9H,10-11H2,1-2H3,(H,23,28)(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,31,25,29,13,26,28,14,17,20,8,24,12,27,15,16,3,21,9,6,19,18,23,11,4,5,2,22,10,30,7/E:(3,4)(6,7)/rA:31nCNCNNCSCCONCCCCCCClClCCONCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s15;s3;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉Cl₂N₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8407
Area:	716.549
Solvation:	-6.07301
Coulombic:	-57.3561

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	480.368
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.53
LogP (Chemaxon):	3.47

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