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Chemical ID: 4474830

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)Cc3ccccc3

Chemical ID:

4474830

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)Cc3ccccc3

InChi [?]:

InChI=1/C22H24N4O3S/c1-3-26-19(14-16-8-6-5-7-9-16)24-25-22(26)30-15-20(27)23-18-12-10-17(11-13-18)21(28)29-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,23,2,22,28,27,29,26,30,15,17,14,18,24,9,25,16,13,4,10,19,7,12,5,6,3,11,20,21,8/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCCNCNNCSCCONCCCCCCCOOCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s22;s4;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1878
Area:	687.706
Solvation:	-4.00489
Coulombic:	-52.82

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.517
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.12
LogP (Chemaxon):	3.36

Name Annotations

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

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