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Chemical ID: 7320020

Chemical ID:

7320020

Name [?]:

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

SMILES [?]:

c1ccc(cc1)n2cnnc2SCC(=O)NCC3CCCCC3

InChi [?]:

InChI=1/C17H22N4OS/c22-16(18-11-14-7-3-1-4-8-14)12-23-17-20-19-13-21(17)15-9-5-2-6-10-15/h2,5-6,9-10,13-14H,1,3-4,7-8,11-12H2,(H,18,22)

InChi Info:

AuxInfo=1/1/N:21,1,20,22,2,6,19,23,3,5,17,13,8,18,4,14,11,16,9,10,7,15,12/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCCCCCCNCNNCSCCONCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₂N₄OS
All Atoms:	45
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1128
Area:	554.179
Solvation:	-2.74164
Coulombic:	-33.222

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	330.449
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.02
LogP (Chemaxon):	2.15

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