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Chemical ID: 4489268

CCOC(=O)c1cccc(c1)NC(=O)CSc2nnc(n2CC=C)c3ccccc3

Chemical ID:

4489268

Name [?]:

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

SMILES [?]:

CCOC(=O)c1cccc(c1)NC(=O)CSc2nnc(n2CC=C)c3ccccc3

InChi [?]:

InChI=1/C22H22N4O3S/c1-3-13-26-20(16-9-6-5-7-10-16)24-25-22(26)30-15-19(27)23-18-12-8-11-17(14-18)21(28)29-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:24,1,23,2,28,27,29,8,26,30,7,9,22,11,15,25,6,10,13,20,4,17,12,19,18,21,14,5,3,16/E:(6,7)(9,10)/rA:30nCCOCOCCCCCCNCOCSCNNCNCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;d23;s20;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1502
Area:	677.843
Solvation:	-3.79591
Coulombic:	-55.3918

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	422.501
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.5
LogP (Chemaxon):	3.93

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