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Chemical ID: 3945494

Chemical ID:

3945494

Name [?]:

1-[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine

SMILES [?]:

Cc1cccc(c1)OCc2nnc(n2C)SCCN3CCCCC3

InChi [?]:

InChI=1/C18H26N4OS/c1-15-7-6-8-16(13-15)23-14-17-19-20-18(21(17)2)24-12-11-22-9-4-3-5-10-22/h6-8,13H,3-5,9-12,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,22,21,23,4,3,5,20,24,18,17,7,9,2,6,10,13,11,12,14,19,8,16/E:(4,5)(9,10)/rA:24nCCCCCCCOCCNNCNCSCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₆N₄OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4822
Area:	587.288
Solvation:	-3.20004
Coulombic:	-25.9997

Bond Count [?]

All:	26
Single:	21
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	346.491
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.83
LogP (Chemaxon):	2.95

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