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Chemical ID: 6420869
Chemical ID:
6420869
Name [?]:
3-(2-furyl)-5-prop-2-ynylsulfanyl-1H-1,2,4-triazole
SMILES [?]:
C#CCSc1[nH]nc(n1)c2ccco2
InChi [?]:
InChI=1/C9H7N3OS/c1-2-6-14-9-10-8(11-12-9)7-4-3-5-13-7/h1,3-5H,6H2,(H,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,12,11,13,3,10,8,5,9,7,6,14,4/rA:14nCCCSCNNCNCCCCO/rB:t1;s2;s3;s4;s5;s6;d7;d5s8;s8;d10;s11;d12;s10s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7N3OS |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50907 |
Area: | 393.537 |
Solvation: | -2.32936 |
Coulombic: | -27.579 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 205.238 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.65 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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