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Chemical ID: 5342674

Cc1ccc(c(c1)OC)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)C(=O)O

Chemical ID:

5342674

Name [?]:

4-[2-[[5-[(2-methoxy-4-methyl-phenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoic acid

SMILES [?]:

Cc1ccc(c(c1)OC)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)C(=O)O

InChi [?]:

InChI=1/C21H22N4O5S/c1-13-4-9-16(17(10-13)29-3)30-11-18-23-24-21(25(18)2)31-12-19(26)22-15-7-5-14(6-8-15)20(27)28/h4-10H,11-12H2,1-3H3,(H,22,26)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,17,9,3,25,27,24,28,4,7,11,19,2,26,23,5,6,12,20,29,15,22,13,14,16,21,30,31,8,10,18/E:(5,6)(7,8)(27,28)/rA:31nCCCCCCCOCOCCNNCNCSCCONCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1179
Area:	699.346
Solvation:	-7.3657
Coulombic:	-73.484

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	442.489
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.91
LogP (Chemaxon):	2.52

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