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Chemical ID: 5303263

COc1cccc(c1)c2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)C(=O)OC

Chemical ID:

5303263

Name [?]:

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

SMILES [?]:

COc1cccc(c1)c2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)C(=O)OC

InChi [?]:

InChI=1/C22H22N4O4S/c1-4-12-26-20(16-6-5-7-18(13-16)29-2)24-25-22(26)31-14-19(27)23-17-10-8-15(9-11-17)21(28)30-3/h4-11,13H,1,12,14H2,2-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:16,1,31,15,5,6,4,24,26,23,27,14,8,18,25,7,22,3,19,9,28,12,21,10,11,13,20,29,2,30,17/E:(8,9)(10,11)/rA:31nCOCCCCCCCNNCNCCCSCCONCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0912
Area:	681.645
Solvation:	-4.94996
Coulombic:	-61.4273

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	438.501
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.0
LogP (Chemaxon):	3.33

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