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Chemical ID: 3854564

Chemical ID:

3854564

Name [?]:

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone

SMILES [?]:

Cn1c(nnc1SCC(=O)N2CCCC2)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C16H19ClN4O2S/c1-20-14(10-23-13-6-4-12(17)5-7-13)18-19-16(20)24-11-15(22)21-8-2-3-9-21/h4-7H,2-3,8-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,14,20,22,19,23,12,15,16,8,21,18,3,9,6,24,4,5,2,11,10,17,7/E:(2,3)(4,5)(6,7)(8,9)/rA:24nCNCNNCSCCONCCCCCOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s11s14;s3;s16;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉ClN₄O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4855
Area:	589.604
Solvation:	-4.25457
Coulombic:	-35.6447

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	366.867
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.92
LogP (Chemaxon):	1.72

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