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Chemical ID: 7517265

C=CCn1c(nnc1SCC(=O)NC23CC4CC(C2)CC(C4)C3)c5ccc(cc5)F

Chemical ID:

7517265

Name [?]:

N-(1-adamantyl)-2-[[4-allyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

C=CCn1c(nnc1SCC(=O)NC23CC4CC(C2)CC(C4)C3)c5ccc(cc5)F

InChi [?]:

InChI=1/C23H27FN4OS/c1-2-7-28-21(18-3-5-19(24)6-4-18)26-27-22(28)30-14-20(29)25-23-11-15-8-16(12-23)10-17(9-15)13-23/h2-6,15-17H,1,7-14H2,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,2,25,29,26,28,3,17,20,22,19,15,23,10,18,16,21,24,27,11,5,8,14,30,13,6,7,4,12,9/E:(3,4)(5,6)(8,9,10)(11,12,13)(15,16,17)/rA:30nCCCNCNNCSCCONCCCCCCCCCCCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s5;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇FN₄OS
All Atoms:	57
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	12.1268
Area:	617.185
Solvation:	-3.3028
Coulombic:	-39.6584

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.62
LogP (Chemaxon):	None

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