Chemical ID: 4767040

CCCn1c(n[nH]c1=O)c2cccs2
Chemical ID:
4767040
Name [?]:
4-propyl-5-(2-thienyl)-2H-1,2,4-triazol-3-one
SMILES [?]:
CCCn1c(n[nH]c1=O)c2cccs2
InChi [?]:
InChI=1/C9H11N3OS/c1-2-5-12-8(10-11-9(12)13)7-4-3-6-14-7/h3-4,6H,2,5H2,1H3,(H,11,13)
InChi Info:
AuxInfo=1/1/N:1,2,12,11,3,13,10,5,8,6,7,4,9,14/rA:14nCCCNCNNCOCCCCS/rB:s1;s2;s3;s4;d5;s6;s4s7;d8;s5;d10;s11;d12;s10s13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H11N3OS
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:7.71269
Area:367.006
Solvation:-1.46246
Coulombic:-31.2667
Bond Count [?]
All:15
Single:11
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:209.269
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:1.73
LogP (Chemaxon):2.36

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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