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Chemical ID: 3855445

Chemical ID:

3855445

Name [?]:

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

SMILES [?]:

COCCn1c(nnc1SCC(=O)NC2CCCCC2)c3ccncc3

InChi [?]:

InChI=1/C18H25N5O2S/c1-25-12-11-23-17(14-7-9-19-10-8-14)21-22-18(23)26-13-16(24)20-15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,16,20,22,26,23,25,4,3,11,21,15,12,6,9,24,14,7,8,5,13,2,10/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCOCCNCNNCSCCONCCCCCCCCCNCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s6;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₅N₅O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7821
Area:	608.634
Solvation:	-4.43377
Coulombic:	-45.4026

Bond Count [?]

All:	28
Single:	22
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	375.49
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.35
LogP (Chemaxon):	1.25

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