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Chemical ID: 3873845

Chemical ID:

3873845

Name [?]:

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

SMILES [?]:

COCCCn1c(nnc1SCC(=O)N2CCOCC2)c3ccccc3

InChi [?]:

InChI=1/C18H24N4O3S/c1-24-11-5-8-22-17(15-6-3-2-4-7-15)19-20-18(22)26-14-16(23)21-9-12-25-13-10-21/h2-4,6-7H,5,8-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,24,23,25,4,22,26,5,16,20,3,17,19,12,21,13,7,10,8,9,15,6,14,2,18,11/E:(3,4)(6,7)(9,10)(12,13)/rA:26nCOCCCNCNNCSCCONCCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s7;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₄O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.35428
Area:	605.366
Solvation:	-5.77988
Coulombic:	-44.3369

Bond Count [?]

All:	28
Single:	22
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	376.474
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.88
LogP (Chemaxon):	0.93

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

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Chemical Mix	Source	External ID	Descriptor	Value