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Chemical ID: 3874500

Chemical ID:

3874500

Name [?]:

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

SMILES [?]:

COCCn1c(nnc1SCC(=O)NC2CCCC2)c3ccncc3

InChi [?]:

InChI=1/C17H23N5O2S/c1-24-11-10-22-16(13-6-8-18-9-7-13)20-21-17(22)25-12-15(23)19-14-4-2-3-5-14/h6-9,14H,2-5,10-12H2,1H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,17,18,16,19,21,25,22,24,4,3,11,20,15,12,6,9,23,14,7,8,5,13,2,10/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCOCCNCNNCSCCONCCCCCCCCNCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s15s18;s6;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃N₅O₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4174
Area:	594.326
Solvation:	-4.44078
Coulombic:	-45.0736

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	361.463
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.78
LogP (Chemaxon):	0.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value