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Chemical ID: 5385347

Chemical ID:

5385347

Name [?]:

N-(4-iodo-2-methyl-phenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide

SMILES [?]:

Cc1cc(ccc1NC(=O)CSc2nnnn2c3ccc(cc3)OC)I

InChi [?]:

InChI=1/C17H16IN5O2S/c1-11-9-12(18)3-8-15(11)19-16(24)10-26-17-20-21-22-23(17)13-4-6-14(25-2)7-5-13/h3-9H,10H2,1-2H3,(H,19,24)

InChi Info:

AuxInfo=1/1/N:1,25,5,19,23,20,22,6,3,11,2,4,18,21,7,9,13,26,8,14,15,16,17,10,24,12/E:(4,5)(6,7)/rA:26nCCCCCCCNCOCSCNNNNCCCCCCOCI/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆IN₅O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4748
Area:	613.418
Solvation:	-3.86069
Coulombic:	-33.8214

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	481.312
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.02
LogP (Chemaxon):	3.81

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