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Chemical ID: 5298878

COc1ccc(cc1OC)NC(=O)CSc2nnc(n2CC=C)c3ccccc3

Chemical ID:

5298878

Name [?]:

2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)-acetamide

SMILES [?]:

COc1ccc(cc1OC)NC(=O)CSc2nnc(n2CC=C)c3ccccc3

InChi [?]:

InChI=1/C21H22N4O3S/c1-4-12-25-20(15-8-6-5-7-9-15)23-24-21(25)29-14-19(26)22-16-10-11-17(27-2)18(13-16)28-3/h4-11,13H,1,12,14H2,2-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:23,1,10,22,27,26,28,25,29,5,4,21,7,14,24,6,3,8,12,19,16,11,18,17,20,13,2,9,15/E:(6,7)(8,9)/rA:29nCOCCCCCCOCNCOCSCNNCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	9.95033
Area:	647.795
Solvation:	-6.24455
Coulombic:	-48.709

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	410.491
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.71
LogP (Chemaxon):	3.53

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