Chemical ID: 4648037

c1ccc(cc1)CSc2[nH]cnn2
Chemical ID:
4648037
Name [?]:
3-benzylsulfanyl-4H-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)CSc2[nH]cnn2
InChi [?]:
InChI=1/C9H9N3S/c1-2-4-8(5-3-1)6-13-9-10-7-11-12-9/h1-5,7H,6H2,(H,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,11,4,9,10,12,13,8/E:(2,3)(4,5)/rA:13nCCCCCCCSCNCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;d9s12;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9N3S
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:7.52014
Area:364.336
Solvation:-1.58827
Coulombic:-17.3977
Bond Count [?]
All:14
Single:9
Double:5
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:191.254
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:3.25
LogP (Chemaxon):1.67

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Descriptor Annotations

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