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Chemical ID: 5393661

Chemical ID:

5393661

Name [?]:

N-(4-fluorophenyl)-2-[1-(o-tolyl)tetrazol-5-yl]sulfanyl-acetamide

SMILES [?]:

Cc1ccccc1n2c(nnn2)SCC(=O)Nc3ccc(cc3)F

InChi [?]:

InChI=1/C16H14FN5OS/c1-11-4-2-3-5-14(11)22-16(19-20-21-22)24-10-15(23)18-13-8-6-12(17)7-9-13/h2-9H,10H2,1H3,(H,18,23)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,20,22,19,23,14,2,21,18,7,15,9,24,17,10,11,12,8,16,13/E:(6,7)(8,9)/rA:24nCCCCCCCNCNNNSCCONCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄FN₅OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.92257
Area:	533.796
Solvation:	-3.42233
Coulombic:	-30.9901

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	343.38
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.19
LogP (Chemaxon):	3.86

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