ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5426223

Chemical ID:

5426223

Name [?]:

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

SMILES [?]:

CCCNC(=O)CSc1nnc(n1CCc2ccccc2)c3ccccc3F

InChi [?]:

InChI=1/C21H23FN4OS/c1-2-13-23-19(27)15-28-21-25-24-20(17-10-6-7-11-18(17)22)26(21)14-12-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,2,19,18,20,24,25,17,21,23,26,15,3,14,7,16,22,27,5,12,9,28,4,11,10,13,6,8/E:(4,5)(8,9)/rA:28nCCCNCOCSCNNCNCCCCCCCCCCCCCCF/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s12;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃FN₄OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.136
Area:	641.013
Solvation:	-3.88935
Coulombic:	-39.2926

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	398.498
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.77
LogP (Chemaxon):	4.12

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

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Chemical Mix	Source	External ID	Descriptor	Value