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Chemical ID: 6695461

Chemical ID:

6695461

Name [?]:

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

SMILES [?]:

C=CCn1c(nnc1SCC(=O)NC2CCCCC2)c3ccncc3

InChi [?]:

InChI=1/C18H23N5OS/c1-2-12-23-17(14-8-10-19-11-9-14)21-22-18(23)25-13-16(24)20-15-6-4-3-5-7-15/h2,8-11,15H,1,3-7,12-13H2,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,2,17,16,18,15,19,21,25,22,24,3,10,20,14,11,5,8,23,13,6,7,4,12,9/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCCNCNNCSCCONCCCCCCCCCNCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s5;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₅OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3227
Area:	578.344
Solvation:	-3.13593
Coulombic:	-39.2173

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	357.474
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.16
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