Chemical ID: 7969541

C1CCC(C1)OC(=O)CSC2=NN=C(N2)N
Chemical ID:
7969541
Name [?]:
cyclopentyl 2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILES [?]:
C1CCC(C1)OC(=O)CSC2=NN=C(N2)N
InChi [?]:
InChI=1/C9H14N4O2S/c10-8-11-9(13-12-8)16-5-7(14)15-6-3-1-2-4-6/h6H,1-5H2,(H3,10,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,5,3,9,4,7,13,11,16,12,14,15,8,6,10/E:(1,2)(3,4)/rA:16nCCCCCOCOCSCNCNNN/rB:s1;s2;s3;s1s4;s4;s6;d7;s7;s9;s10;s11;s12;d13;d11s14;s13;/rC:-.0188,1.5384,.0105;1.4774,1.9387,-.0016;2.1065,.8811,-.9423;1.3534,-.422,-.6038;.0021,-.0041,.002;1.1381,-1.1999,-1.8107;1.077,-2.5392,-1.7441;1.2012,-3.0974,-.6797;.8536,-3.3466,-2.9968;.8205,-5.1119,-2.5805;.5531,-5.7986,-4.181;.4349,-7.1281,-4.4754;.2359,-7.2463,-5.8217;.2313,-6.042,-6.338;.4271,-5.124,-5.2979;.068,-8.4347,-6.5208;

Chemical Details

Atom Count
Formula:C9H14N4O2S
All Atoms:30
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:8.55943
Area:433.104
Solvation:-2.26818
Coulombic:-51.7485
Bond Count [?]
All:31
Single:28
Double:3
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:242.299
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:2.17
LogP (Chemaxon):0.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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