ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5362198

Chemical ID:

5362198

Name [?]:

N-(2-ethylphenyl)-2-[1-(p-tolyl)tetrazol-5-yl]sulfanyl-acetamide

SMILES [?]:

CCc1ccccc1NC(=O)CSc2nnnn2c3ccc(cc3)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,25,2,5,6,4,7,21,23,20,24,12,22,3,19,8,10,14,9,15,16,17,18,11,13/E:(8,9)(10,11)/rA:25nCCCCCCCCNCOCSCNNNNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.849
Area:	575.731
Solvation:	-2.54425
Coulombic:	-28.3079

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	353.443
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.93
LogP (Chemaxon):	3.93

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value