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Chemical ID: 7258943

c1ccc(cc1)n2cnnc2SCC(=O)Nc3cccc(c3)Oc4ccccc4

Chemical ID:

7258943

Name [?]:

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

SMILES [?]:

c1ccc(cc1)n2cnnc2SCC(=O)Nc3cccc(c3)Oc4ccccc4

InChi [?]:

InChI=1/C22H18N4O2S/c27-21(15-29-22-25-23-16-26(22)18-9-3-1-4-10-18)24-17-8-7-13-20(14-17)28-19-11-5-2-6-12-19/h1-14,16H,15H2,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,27,2,6,26,28,19,18,3,5,25,29,20,22,13,8,17,4,24,21,14,11,9,16,10,7,15,23,12/E:(3,4)(5,6)(9,10)(11,12)/rA:29nCCCCCCNCNNCSCCONCCCCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₄O₂S
All Atoms:	47
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5789
Area:	630.403
Solvation:	-4.18115
Coulombic:	-40.624

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	402.47
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.62
LogP (Chemaxon):	3.84

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