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Chemical ID: 4706592

Chemical ID:

4706592

Name [?]:

[1-(4-chlorophenyl)triazol-4-yl]methyl pentanoate

SMILES [?]:

CCCCC(=O)OCc1cn(nn1)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C14H16ClN3O2/c1-2-3-4-14(19)20-10-12-9-18(17-16-12)13-7-5-11(15)6-8-13/h5-9H,2-4,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,4,16,18,15,19,10,8,17,9,14,5,20,13,12,11,6,7/E:(5,6)(7,8)/rA:20nCCCCCOOCCCNNNCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;s11;s9d12;s11;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₆ClN₃O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5459
Area:	524.191
Solvation:	-2.55884
Coulombic:	-23.4012

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	293.749
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.42
LogP (Chemaxon):	3.05

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