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Chemical ID: 3873829

Chemical ID:

3873829

Name [?]:

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

SMILES [?]:

COCCCn1c(nnc1SCC(=O)NC2CCCCC2)c3ccccc3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,25,19,24,26,18,20,4,23,27,17,21,5,3,12,22,16,13,7,10,15,8,9,6,14,2,11/E:(4,5)(6,7)(9,10)(11,12)/rA:27nCOCCCNCNNCSCCONCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;s17;s18;s19;s16s20;s7;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.6847
Area:	637.031
Solvation:	-4.24113
Coulombic:	-42.3307

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:	4.96
LogP (Chemaxon):	2.61

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

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Chemical Mix	Source	External ID	Descriptor	Value