Chemical ID: 6420869

C#CCSc1[nH]nc(n1)c2ccco2
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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Descriptor Annotations

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