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Chemical ID: 3842474

Chemical ID:

3842474

Name [?]:

cyclohexyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES [?]:

CCn1c(nnc1SCC(=O)OC2CCCCC2)c3ccc(cc3)O

InChi [?]:

InChI=1/C18H23N3O3S/c1-2-21-17(13-8-10-14(22)11-9-13)19-20-18(21)25-12-16(23)24-15-6-4-3-5-7-15/h8-11,15,22H,2-7,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,16,15,17,14,18,20,24,21,23,9,19,22,13,10,4,7,5,6,3,25,11,12,8/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCNCNNCSCCOOCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s4;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₃O₃S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.332
Area:	582.006
Solvation:	-3.21821
Coulombic:	-48.2246

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	361.46
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.34
LogP (Chemaxon):	3.43

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