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Chemical ID: 5556051

Chemical ID:

5556051

Name [?]:

N-(2-methylcyclohexyl)-2-[1-(m-tolyl)tetrazol-5-yl]sulfanyl-acetamide

SMILES [?]:

Cc1cccc(c1)n2c(nnn2)SCC(=O)NC3CCCCC3C

InChi [?]:

InChI=1/C17H23N5OS/c1-12-6-5-8-14(10-12)22-17(19-20-21-22)24-11-16(23)18-15-9-4-3-7-13(15)2/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,18,23)

InChi Info:

AuxInfo=1/1/N:1,24,21,20,4,3,22,5,19,7,14,2,23,6,18,15,9,17,10,11,12,8,16,13/rA:24cCCCCCCCNCNNNSCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;s19;s20;s21;s18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃N₅OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	11.8624
Area:	561.421
Solvation:	-2.17309
Coulombic:	-28.5967

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	345.464
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.8
LogP (Chemaxon):	3.55

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