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Chemical ID: 4767040
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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