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Chemical ID: 7250407

Chemical ID:

7250407

Name [?]:

N-(cyclohexylmethyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cn1c(nnc1SCC(=O)NCC2CCCCC2)c3ccccc3OC

InChi [?]:

InChI=1/C19H26N4O2S/c1-23-18(15-10-6-7-11-16(15)25-2)21-22-19(23)26-13-17(24)20-12-14-8-4-3-5-9-14/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,26,16,15,17,21,22,14,18,20,23,12,8,13,19,24,9,3,6,11,4,5,2,10,25,7/E:(4,5)(8,9)/rA:26nCNCNNCSCCONCCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s3;s19;d20;s21;d22;d19s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₆N₄O₂S
All Atoms:	52
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9823
Area:	609.694
Solvation:	-4.26009
Coulombic:	-41.2606

Bond Count [?]

All:	28
Single:	22
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	374.501
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.32
LogP (Chemaxon):	2.78

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value