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Chemical ID: 7252469

CC(c1ccc(cc1)F)NC(=O)CSc2nnc(n2N)c3ccc(cc3)OC

Chemical ID:

7252469

Name [?]:

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide

SMILES [?]:

CC(c1ccc(cc1)F)NC(=O)CSc2nnc(n2N)c3ccc(cc3)OC

InChi [?]:

InChI=1/C19H20FN5O2S/c1-12(13-3-7-15(20)8-4-13)22-17(26)11-28-19-24-23-18(25(19)21)14-5-9-16(27-2)10-6-14/h3-10,12H,11,21H2,1-2H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,28,4,8,22,26,5,7,23,25,13,2,3,21,6,24,11,18,15,9,20,10,17,16,19,12,27,14/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCCCCCCCCFNCOCSCNNCNNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s2;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s18;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀FN₅O₂S
All Atoms:	48
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4798
Area:	625.632
Solvation:	-5.16097
Coulombic:	-55.5701

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	401.459
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	3.34
LogP (Chemaxon):	2.43

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