ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4789638

Chemical ID:

4789638

Name [?]:

N-(3-fluoro-4-methyl-phenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

Cc1ccc(cc1F)NC(=O)CSc2nnc(n2C)c3ccccc3

InChi [?]:

InChI=1/C18H17FN4OS/c1-12-8-9-14(10-15(12)19)20-16(24)11-25-18-22-21-17(23(18)2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,19,23,22,24,21,25,3,4,6,12,2,20,5,7,10,17,14,8,9,16,15,18,11,13/E:(4,5)(6,7)/rA:25nCCCCCCCFNCOCSCNNCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇FN₄OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5504
Area:	562.59
Solvation:	-3.51438
Coulombic:	-37.5811

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	356.418
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.92
LogP (Chemaxon):	3.9

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