ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3874704

Chemical ID:

3874704

Name [?]:

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

SMILES [?]:

CCCCn1c(nnc1SCC(=O)N)c2ccco2

InChi [?]:

InChI=1/C12H16N4O2S/c1-2-3-6-16-11(9-5-4-7-18-9)14-15-12(16)19-8-10(13)17/h4-5,7H,2-3,6,8H2,1H3,(H2,13,17)

InChi Info:

AuxInfo=1/1/N:1,2,3,17,16,4,18,11,15,12,6,9,14,7,8,5,13,19,10/rA:19nCCCCNCNNCSCCONCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s6;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₄O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.98388
Area:	485.51
Solvation:	-3.15388
Coulombic:	-45.1588

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	280.347
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.5
LogP (Chemaxon):	1.05

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