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Chemical ID: 5390413

Chemical ID:

5390413

Name [?]:

N-(2,6-dimethylphenyl)-2-[1-(o-tolyl)tetrazol-5-yl]sulfanyl-acetamide

SMILES [?]:

Cc1ccccc1n2c(nnn2)SCC(=O)Nc3c(cccc3C)C

InChi [?]:

InChI=1/C18H19N5OS/c1-12-7-4-5-10-15(12)23-18(20-21-22-23)25-11-16(24)19-17-13(2)8-6-9-14(17)3/h4-10H,11H2,1-3H3,(H,19,24)

InChi Info:

AuxInfo=1/1/N:1,24,25,4,5,21,3,22,20,6,14,2,23,19,7,15,18,9,17,10,11,12,8,16,13/E:(2,3)(8,9)(13,14)/rA:25nCCCCCCCNCNNNSCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₅OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2782
Area:	559.949
Solvation:	-2.72051
Coulombic:	-27.6558

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	353.443
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.48
LogP (Chemaxon):	3.35

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