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Chemical ID: 7327893

Chemical ID:

7327893

Name [?]:

methyl 5-[[5-(2-furyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

SMILES [?]:

Cn1c(nnc1SCc2ccc(o2)C(=O)OC)c3ccco3

InChi [?]:

InChI=1/C14H13N3O4S/c1-17-12(10-4-3-7-20-10)15-16-14(17)22-8-9-5-6-11(21-9)13(18)19-2/h3-7H,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,20,19,10,11,21,8,9,18,12,3,14,6,4,5,2,15,16,22,13,7/rA:22nCNCNNCSCCCCCOCOOCCCCCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s10;d11;s9s12;s12;d14;s14;s16;s3;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃N₃O₄S
All Atoms:	35
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.34491
Area:	528.667
Solvation:	-3.87178
Coulombic:	-48.1207

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	319.337
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.85
LogP (Chemaxon):	1.27

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