ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6858823

Chemical ID:

6858823

Name [?]:

4-[(3-methoxy-4-pentoxy-phenyl)methyleneamino]-5-methyl-1,2,4-triazole-3-thiol

SMILES [?]:

CCCCCOc1ccc(cc1OC)C=Nn2c(nnc2S)C

InChi [?]:

InChI=1/C16H22N4O2S/c1-4-5-6-9-22-14-8-7-13(10-15(14)21-3)11-17-20-12(2)18-19-16(20)23/h7-8,10-11H,4-6,9H2,1-3H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,23,14,2,3,4,9,8,5,11,15,18,10,7,12,21,16,19,20,17,13,6,22/rA:23nCCCCCOCCCCCCOCCNNCNNCSC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;w15;s16;s17;d18;s19;s17d20;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂N₄O₂S
All Atoms:	45
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.60325
Area:	551.051
Solvation:	-5.17302
Coulombic:	-26.4309

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	334.438
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.08
LogP (Chemaxon):	2.83

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