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Chemical ID: 6189931

c1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3)SCC(=O)N4CCc5c4cccc5

Chemical ID:

6189931

Name [?]:

N-[[5-(indolin-1-ylcarbonylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

SMILES [?]:

c1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3)SCC(=O)N4CCc5c4cccc5

InChi [?]:

InChI=1/C26H23N5O2S/c32-24(30-16-15-19-9-7-8-14-22(19)30)18-34-26-29-28-23(31(26)21-12-5-2-6-13-21)17-27-25(33)20-10-3-1-4-11-20/h1-14H,15-18H2,(H,27,33)

InChi Info:

AuxInfo=1/1/N:1,19,2,6,18,20,33,32,34,3,5,17,21,31,28,27,10,23,29,4,16,30,11,24,7,14,9,12,13,26,15,25,8,22/E:(3,4)(5,6)(10,11)(12,13)/rA:34nCCCCCCCONCCNNCNCCCCCCSCCONCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s24;s26;s27;s28;s26s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃N₅O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0102
Area:	713.822
Solvation:	-3.83536
Coulombic:	-51.8955

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	469.559
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.26
LogP (Chemaxon):	3.1

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