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Chemical ID: 3873979

Chemical ID:

3873979

Name [?]:

2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-acetamide

SMILES [?]:

COCCn1c(nnc1SCC(=O)NC2CCCCC2)Cc3ccccc3

InChi [?]:

InChI=1/C20H28N4O2S/c1-26-13-12-24-18(14-16-8-4-2-5-9-16)22-23-20(24)27-15-19(25)21-17-10-6-3-7-11-17/h2,4-5,8-9,17H,3,6-7,10-15H2,1H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,25,18,24,26,17,19,23,27,16,20,4,3,21,11,22,15,6,12,9,14,7,8,5,13,2,10/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCOCCNCNNCSCCONCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s6;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₈N₄O₂S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8486
Area:	641.317
Solvation:	-4.18429
Coulombic:	-41.878

Bond Count [?]

All:	29
Single:	23
Double:	6
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	388.528
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.41
LogP (Chemaxon):	2.39

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