ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6178812

Chemical ID:

6178812

Name [?]:

4-allyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol

SMILES [?]:

COc1cc(cc(c1OC)OC)c2nnc(n2CC=C)S

InChi [?]:

InChI=1/C14H17N3O3S/c1-5-6-17-13(15-16-14(17)21)9-7-10(18-2)12(20-4)11(8-9)19-3/h5,7-8H,1,6H2,2-4H3,(H,16,21)

InChi Info:

AuxInfo=1/1/N:20,1,12,10,19,18,4,6,5,3,7,8,13,16,14,15,17,2,11,9,21/E:(2,3)(7,8)(10,11)(18,19)/rA:21nCOCCCCCCOCOCCNNCNCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s14;d15;s13s16;s17;s18;d19;s16;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇N₃O₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	6.15889
Area:	488.573
Solvation:	-6.05543
Coulombic:	-35.9493

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	307.369
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.65
LogP (Chemaxon):	1.95

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