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Chemical ID: 7294323

CC(C)(C)c1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)NCCOC

Chemical ID:

7294323

Name [?]:

2-[[4-cyclohexyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

SMILES [?]:

CC(C)(C)c1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)NCCOC

InChi [?]:

InChI=1/C23H34N4O2S/c1-23(2,3)18-12-10-17(11-13-18)21-25-26-22(27(21)19-8-6-5-7-9-19)30-16-20(28)24-14-15-29-4/h10-13,19H,5-9,14-16H2,1-4H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,3,4,30,19,18,20,17,21,7,9,6,10,27,28,23,8,5,16,24,11,14,2,26,12,13,15,25,29,22/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCCCCCNNCNCCCCCCSCCONCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;s18;s19;s16s20;s14;s22;s23;d24;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₄N₄O₂S
All Atoms:	64
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2135
Area:	689.706
Solvation:	-4.0292
Coulombic:	-43.218

Bond Count [?]

All:	32
Single:	26
Double:	6
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	430.608
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.42
LogP (Chemaxon):	4.19

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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