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Chemical ID: 4477159

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)CNC(=O)c3ccc(cc3)OC

Chemical ID:

4477159

Name [?]:

N-[[4-ethyl-5-[(4-methoxyphenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)CNC(=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C22H25N5O4S/c1-4-27-19(13-23-21(29)15-5-9-17(30-2)10-6-15)25-26-22(27)32-14-20(28)24-16-7-11-18(31-3)12-8-16/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,32,20,2,26,30,14,18,27,29,15,17,21,9,25,13,28,16,4,10,23,7,22,12,5,6,3,11,24,31,19,8/E:(5,6)(7,8)(9,10)(11,12)/rA:32nCCNCNNCSCCONCCCCCCOCCNCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s4;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₅O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4389
Area:	716.195
Solvation:	-6.46598
Coulombic:	-67.6409

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	455.531
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.96
LogP (Chemaxon):	1.78

Name Annotations

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

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