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Chemical ID: 3844561

Chemical ID:

3844561

Name [?]:

isopropyl 2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES [?]:

CCn1c(nnc1SCC(=O)OC(C)C)c2cccc(c2)C

InChi [?]:

InChI=1/C16H21N3O2S/c1-5-19-15(13-8-6-7-12(4)9-13)17-18-16(19)22-10-14(20)21-11(2)3/h6-9,11H,5,10H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,14,15,22,2,18,19,17,21,9,13,20,16,10,4,7,5,6,3,11,12,8/E:(2,3)/rA:22nCCNCNNCSCCOOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s13;s4;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁N₃O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.245
Area:	543.103
Solvation:	-2.33262
Coulombic:	-32.3261

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	319.423
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.24
LogP (Chemaxon):	3.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value