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Chemical ID: 3854415

Chemical ID:

3854415

Name [?]:

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

SMILES [?]:

Cc1cccc(c1)OCc2nnc(n2Cc3ccccc3)SCC(=O)O

InChi [?]:

InChI=1/C19H19N3O3S/c1-14-6-5-9-16(10-14)25-12-17-20-21-19(26-13-18(23)24)22(17)11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,19,18,20,4,3,17,21,5,7,15,9,23,2,16,6,10,24,13,11,12,14,25,26,8,22/E:(3,4)(7,8)(23,24)/rA:26nCCCCCCCOCCNNCNCCCCCCCSCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;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:	10.0513
Area:	575.31
Solvation:	-4.33144
Coulombic:	-47.642

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:	5.0
LogP (Chemaxon):	3.49

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