ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3874306

Chemical ID:

3874306

Name [?]:

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

SMILES [?]:

CCCCn1c(nnc1SCC(=O)N)COc2ccc(cc2)OC

InChi [?]:

InChI=1/C16H22N4O3S/c1-3-4-9-20-15(18-19-16(20)24-11-14(17)21)10-23-13-7-5-12(22-2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H2,17,21)

InChi Info:

AuxInfo=1/1/N:1,24,2,3,19,21,18,22,4,15,11,20,17,12,6,9,14,7,8,5,13,23,16,10/E:(5,6)(7,8)/rA:24nCCCCNCNNCSCCONCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s6;s15;s16;s17;d18;s19;d20;d17s21;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂N₄O₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.35557
Area:	589.668
Solvation:	-5.38614
Coulombic:	-51.5205

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	350.437
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.39
LogP (Chemaxon):	1.34

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value