Chemical ID: 6860901

c1ccc(cc1)OCCCSc2[nH]c(nn2)N
Chemical ID:
6860901
Name [?]:
5-(3-phenoxypropylsulfanyl)-4H-1,2,4-triazol-3-amine
SMILES [?]:
c1ccc(cc1)OCCCSc2[nH]c(nn2)N
InChi [?]:
InChI=1/C11H14N4OS/c12-10-13-11(15-14-10)17-8-4-7-16-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,12,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,9,3,5,8,10,4,14,12,17,13,15,16,7,11/E:(2,3)(5,6)/rA:17nCCCCCCOCCCSCNCNNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;d14;d12s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H14N4OS
All Atoms:31
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.79054
Area:460.55
Solvation:-2.72321
Coulombic:-42.2824
Bond Count [?]
All:18
Single:13
Double:5
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:250.321
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:3.5
LogP (Chemaxon):1.68

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Descriptor Annotations

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