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Chemical ID: 5300438

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OC)c3cccc(c3)OC

Chemical ID:

5300438

Name [?]:

methyl 4-[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OC)c3cccc(c3)OC

InChi [?]:

InChI=1/C21H22N4O4S/c1-4-25-19(15-6-5-7-17(12-15)28-2)23-24-21(25)30-13-18(26)22-16-10-8-14(9-11-16)20(27)29-3/h5-12H,4,13H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,30,22,2,25,24,26,15,17,14,18,28,9,16,23,13,27,10,4,19,7,12,5,6,3,11,20,29,21,8/E:(8,9)(10,11)/rA:30nCCNCNNCSCCONCCCCCCCOOCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s4;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6728
Area:	671.999
Solvation:	-5.12715
Coulombic:	-59.6381

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	426.49
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.8
LogP (Chemaxon):	2.93

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