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Chemical ID: 5556355

Cc1ccc(cc1)N(CCC#N)C(=O)CSc2nnc(n2c3ccccc3)c4ccccc4F

Chemical ID:

5556355

Name [?]:

N-(2-cyanoethyl)-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)acetamide

SMILES [?]:

Cc1ccc(cc1)N(CCC#N)C(=O)CSc2nnc(n2c3ccccc3)c4ccccc4F

InChi [?]:

InChI=1/C26H22FN5OS/c1-19-12-14-20(15-13-19)31(17-7-16-28)24(33)18-34-26-30-29-25(22-10-5-6-11-23(22)27)32(26)21-8-3-2-4-9-21/h2-6,8-15H,7,17-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,24,26,30,31,10,23,27,29,32,3,7,4,6,11,9,15,2,5,22,28,33,13,20,17,34,12,19,18,8,21,14,16/E:(3,4)(8,9)(12,13)(14,15)/rA:34nCCCCCCCNCCCNCOCSCNNCNCCCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;t11;s8;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s20;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂FN₅OS
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0383
Area:	721.428
Solvation:	-4.99735
Coulombic:	-35.5327

Bond Count [?]

All:	37
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	471.55
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.49
LogP (Chemaxon):	5.14

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