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Chemical ID: 3873997

Chemical ID:

3873997

Name [?]:

2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholino-ethanone

SMILES [?]:

COCCCn1c(nnc1SCC(=O)N2CCOCC2)Cc3ccccc3

InChi [?]:

InChI=1/C19H26N4O3S/c1-25-11-5-8-23-17(14-16-6-3-2-4-7-16)20-21-19(23)27-15-18(24)22-9-12-26-13-10-22/h2-4,6-7H,5,8-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,24,26,4,23,27,5,16,20,3,17,19,21,12,22,7,13,10,8,9,15,6,14,2,18,11/E:(3,4)(6,7)(9,10)(12,13)/rA:27nCOCCCNCNNCSCCONCCOCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s7;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₆N₄O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	9.6903
Area:	635.056
Solvation:	-6.18609
Coulombic:	-43.2684

Bond Count [?]

All:	29
Single:	23
Double:	6
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	390.501
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.69
LogP (Chemaxon):	0.76

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