ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3851567

Chemical ID:

3851567

Name [?]:

2-[[4-benzyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

COc1ccccc1OCc2nnc(n2Cc3ccccc3)SCC(=O)N

InChi [?]:

InChI=1/C19H20N4O3S/c1-25-15-9-5-6-10-16(15)26-12-18-21-22-19(27-13-17(20)24)23(18)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H2,20,24)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,5,6,18,22,4,7,16,10,24,17,3,8,25,11,14,27,12,13,15,26,2,9,23/E:(3,4)(7,8)/rA:27nCOCCCCCCOCCNNCNCCCCCCCSCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;s11s14;s15;s16;s17;d18;s19;d20;d17s21;s14;s23;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₄O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.9527
Area:	582.862
Solvation:	-6.61885
Coulombic:	-52.4326

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	384.453
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.49
LogP (Chemaxon):	1.91

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