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Chemical ID: 4500762

Chemical ID:

4500762

Name [?]:

2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

SMILES [?]:

CCOc1ccc(cc1)c2nnc(n2Cc3ccccc3)SCC(=O)O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,19,18,20,17,21,6,8,5,9,15,23,16,7,4,24,10,13,11,12,14,25,26,3,22/E:(4,5)(6,7)(8,9)(10,11)(23,24)/rA:26nCCOCCCCCCCNNCNCCCCCCCSCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s14;s15;s16;d17;s18;d19;d16s20;s13;s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.3364
Area:	580.165
Solvation:	-4.16776
Coulombic:	-47.6661

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	369.439
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.22
LogP (Chemaxon):	3.62

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

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

Chemical Mix	Source	External ID	Descriptor	Value