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Chemical ID: 7313788

C=CCn1c(nnc1SCC(=O)NC23CC4CC(C2)CC(C4)C3)c5ccncc5

Chemical ID:

7313788

Name [?]:

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

SMILES [?]:

C=CCn1c(nnc1SCC(=O)NC23CC4CC(C2)CC(C4)C3)c5ccncc5

InChi [?]:

InChI=1/C22H27N5OS/c1-2-7-27-20(18-3-5-23-6-4-18)25-26-21(27)29-14-19(28)24-22-11-15-8-16(12-22)10-17(9-15)13-22/h2-6,15-17H,1,7-14H2,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,2,25,29,26,28,3,17,20,22,19,15,23,10,18,16,21,24,11,5,8,14,27,13,6,7,4,12,9/E:(3,4)(5,6)(8,9,10)(11,12,13)(15,16,17)/rA:29nCCCNCNNCSCCONCCCCCCCCCCCCCNCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇N₅OS
All Atoms:	56
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1467
Area:	607.95
Solvation:	-3.05206
Coulombic:	-39.3637

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.549
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.21
LogP (Chemaxon):	2.29

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