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Chemical ID: 3847314

Cc1ccc(cc1)OCc2nnc(n2Cc3ccccc3)SCC(=O)Nc4c(cccc4C)C

Chemical ID:

3847314

Name [?]:

2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)-acetamide

SMILES [?]:

Cc1ccc(cc1)OCc2nnc(n2Cc3ccccc3)SCC(=O)Nc4c(cccc4C)C

InChi [?]:

InChI=1/C27H28N4O2S/c1-19-12-14-23(15-13-19)33-17-24-29-30-27(31(24)16-22-10-5-4-6-11-22)34-18-25(32)28-26-20(2)8-7-9-21(26)3/h4-15H,16-18H2,1-3H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,33,34,19,18,20,30,31,29,17,21,3,7,4,6,15,9,23,2,32,28,16,5,10,24,27,13,26,11,12,14,25,8,22/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)(20,21)/rA:34nCCCCCCCOCCNNCNCCCCCCCSCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;d17;s18;d19;d16s20;s13;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1793
Area:	717.599
Solvation:	-4.76064
Coulombic:	-42.1938

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	472.603
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.81
LogP (Chemaxon):	4.67

Name Annotations

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

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