ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6293422

Chemical ID:

6293422

Name [?]:

N-(4-fluorophenyl)-2-[(5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

CC(C)c1[nH]c(nn1)SCC(=O)Nc2ccc(cc2)F

InChi [?]:

InChI=1/C13H15FN4OS/c1-8(2)12-16-13(18-17-12)20-7-11(19)15-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,3,16,18,15,19,10,2,17,14,11,4,6,20,13,5,8,7,12,9/E:(1,2)(3,4)(5,6)/rA:20nCCCCNCNNSCCONCCCCCCF/rB:s1;s2;s2;s4;s5;d6;d4s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅FN₄OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.80361
Area:	492.391
Solvation:	-3.50616
Coulombic:	-39.5856

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	294.349
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.22
LogP (Chemaxon):	2.37

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value