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Chemical ID: 3844553

Chemical ID:

3844553

Name [?]:

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

SMILES [?]:

Cc1cccc(c1)c2nnc(n2C)SCC(=O)OC(C)C

InChi [?]:

InChI=1/C15H19N3O2S/c1-10(2)20-13(19)9-21-15-17-16-14(18(15)4)12-7-5-6-11(3)8-12/h5-8,10H,9H2,1-4H3

InChi Info:

AuxInfo=1/0/N:20,21,1,13,4,3,5,7,15,19,2,6,16,8,11,9,10,12,17,18,14/E:(1,2)/rA:21nCCCCCCCCNNCNCSCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉N₃O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7351
Area:	524.901
Solvation:	-2.38745
Coulombic:	-32.0214

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	305.396
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.82
LogP (Chemaxon):	3.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value