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Chemical ID: 3873800

Chemical ID:

3873800

Name [?]:

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

SMILES [?]:

COCCn1c(nnc1SCC(=O)OC2CCCCC2)c3ccccc3

InChi [?]:

InChI=1/C19H25N3O3S/c1-24-13-12-22-18(15-8-4-2-5-9-15)20-21-19(22)26-14-17(23)25-16-10-6-3-7-11-16/h2,4-5,8-9,16H,3,6-7,10-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,24,18,23,25,17,19,22,26,16,20,4,3,11,21,15,12,6,9,7,8,5,13,2,14,10/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCOCCNCNNCSCCOOCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s6;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₅N₃O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6957
Area:	610.418
Solvation:	-3.56476
Coulombic:	-41.2822

Bond Count [?]

All:	28
Single:	22
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	375.486
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.13
LogP (Chemaxon):	3.21

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