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Chemical ID: 5381924

Chemical ID:

5381924

Name [?]:

N-(2,6-dimethylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide

SMILES [?]:

Cc1cccc(c1NC(=O)CSc2nnnn2c3ccc(cc3)OC)C

InChi [?]:

InChI=1/C18H19N5O2S/c1-12-5-4-6-13(2)17(12)19-16(24)11-26-18-20-21-22-23(18)14-7-9-15(25-3)10-8-14/h4-10H,11H2,1-3H3,(H,19,24)

InChi Info:

AuxInfo=1/1/N:1,26,25,4,3,5,19,23,20,22,11,2,6,18,21,9,7,13,8,14,15,16,17,10,24,12/E:(1,2)(5,6)(7,8)(9,10)(12,13)/rA:26nCCCCCCCNCOCSCNNNNCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₅O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4286
Area:	582.596
Solvation:	-4.13633
Coulombic:	-33.6868

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	369.442
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.17
LogP (Chemaxon):	2.63

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