ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3855456

Chemical ID:

3855456

Name [?]:

2-[[4-(2-methoxyethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(p-tolyl)ethanone

SMILES [?]:

Cc1ccc(cc1)C(=O)CSc2nnc(n2CCOC)c3ccncc3

InChi [?]:

InChI=1/C19H20N4O2S/c1-14-3-5-15(6-4-14)17(24)13-26-19-22-21-18(23(19)11-12-25-2)16-7-9-20-10-8-16/h3-10H,11-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,3,7,4,6,22,26,23,25,17,18,10,2,5,21,8,15,12,24,14,13,16,9,19,11/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCCCOCSCNNCNCCOCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s15;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₄O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4622
Area:	601.574
Solvation:	-4.57716
Coulombic:	-33.4058

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	368.454
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.11
LogP (Chemaxon):	2.27

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