ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4430102

Chemical ID:

4430102

Name [?]:

[4-[[3-(2-furyl)-5-sulfanyl-1,2,4-triazol-4-yl]iminomethyl]-2-methoxy-phenyl] acetate

SMILES [?]:

CC(=O)Oc1ccc(cc1OC)C=Nn2c(nnc2S)c3ccco3

InChi [?]:

InChI=1/C16H14N4O4S/c1-10(21)24-12-6-5-11(8-14(12)22-2)9-17-20-15(18-19-16(20)25)13-4-3-7-23-13/h3-9H,1-2H3,(H,19,25)

InChi Info:

AuxInfo=1/1/N:1,12,23,22,7,6,24,9,13,2,8,5,21,10,16,19,14,17,18,15,3,11,25,4,20/rA:25nCCOOCCCCCCOCCNNCNNCSCCCCO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;s15;d16;s17;s15d18;s19;s16;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄N₄O₄S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	8.09315
Area:	535.963
Solvation:	-5.30594
Coulombic:	-44.3811

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	358.373
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.45
LogP (Chemaxon):	1.93

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