ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3848331

Chemical ID:

3848331

Name [?]:

methyl 2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES [?]:

COc1ccccc1c2nnc(n2Cc3ccccc3)SCC(=O)OC

InChi [?]:

InChI=1/C19H19N3O3S/c1-24-16-11-7-6-10-15(16)18-20-21-19(26-13-17(23)25-2)22(18)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,26,18,17,19,6,5,16,20,7,4,14,22,15,8,3,23,9,12,10,11,13,24,2,25,21/E:(4,5)(8,9)/rA:26nCOCCCCCCCNNCNCCCCCCCSCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;d11;s9s12;s13;s14;s15;d16;s17;d18;d15s19;s12;s21;s22;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₃O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.67772
Area:	571.957
Solvation:	-4.6212
Coulombic:	-39.5979

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	369.439
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.12
LogP (Chemaxon):	3.31

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