ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5241057

Chemical ID:

5241057

Name [?]:

methyl 1-benzyl-5-chloro-triazole-4-carboxylate

SMILES [?]:

COC(=O)c1c(n(nn1)Cc2ccccc2)Cl

InChi [?]:

InChI=1/C11H10ClN3O2/c1-17-11(16)9-10(12)15(14-13-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,12,16,10,11,5,6,3,17,9,8,7,4,2/E:(3,4)(5,6)/rA:17nCOCOCCNNNCCCCCCCCl/rB:s1;s2;d3;s3;d5;s6;s7;s5d8;s7;s10;s11;d12;s13;d14;d11s15;s6;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀ClN₃O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.31892
Area:	421.365
Solvation:	-2.2152
Coulombic:	-26.8595

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	251.669
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.19
LogP (Chemaxon):	1.54

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