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Chemical ID: 7322101

Chemical ID:

7322101

Name [?]:

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

SMILES [?]:

CCCCNC(=O)CSc1nnc(n1CC)c2ccco2

InChi [?]:

InChI=1/C14H20N4O2S/c1-3-5-8-15-12(19)10-21-14-17-16-13(18(14)4-2)11-7-6-9-20-11/h6-7,9H,3-5,8,10H2,1-2H3,(H,15,19)

InChi Info:

AuxInfo=1/1/N:1,16,2,15,3,19,18,4,20,8,17,6,13,10,5,12,11,14,7,21,9/rA:21nCCCCNCOCSCNNCNCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;s13;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀N₄O₂S
All Atoms:	41
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5167
Area:	542.775
Solvation:	-3.05266
Coulombic:	-41.1847

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	308.4
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.44
LogP (Chemaxon):	1.64

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value