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Chemical ID: 4338027

COc1ccc(cc1)C(=O)CSc2nnc(n2c3ccccc3)c4ccncc4

Chemical ID:

4338027

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C(=O)CSc2nnc(n2c3ccccc3)c4ccncc4

InChi [?]:

InChI=1/C22H18N4O2S/c1-28-19-9-7-16(8-10-19)20(27)15-29-22-25-24-21(17-11-13-23-14-12-17)26(22)18-5-3-2-4-6-18/h2-14H,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,21,20,22,19,23,5,7,4,8,25,29,26,28,11,6,24,18,3,9,16,13,27,15,14,17,10,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCOCCCCCCCOCSCNNCNCCCCCCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9524
Area:	624.732
Solvation:	-4.66585
Coulombic:	-33.1166

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	402.47
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.35
LogP (Chemaxon):	3.12

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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