Chemical ID: 7189712

CCn1ccc(n1)c2nnc(n2CC3CCCO3)SCC(=O)[O-]
Chemical ID:
7189712
Name [?]:
2-[[5-(1-ethylpyrazol-3-yl)-4-(tetrahydrofuran-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
CCn1ccc(n1)c2nnc(n2CC3CCCO3)SCC(=O)[O-]
InChi [?]:
InChI=1/C14H19N5O3S/c1-2-18-6-5-11(17-18)13-15-16-14(23-9-12(20)21)19(13)8-10-4-3-7-22-10/h5-6,10H,2-4,7-9H2,1H3,(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,16,15,5,4,17,13,20,14,6,21,8,11,9,10,7,3,12,22,23,18,19/E:(20,21)/rA:23cCCNCCCNCNNCNCCCCCOSCCOO-/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s9;d10;s8s11;s12;s13;s14;s15;s16;s14s17;s11;s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H18N5O3S-
All Atoms:41
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:-32.8988
Area:522.769
Solvation:-45.9681
Coulombic:-23.3225
Bond Count [?]
All:25
Single:20
Double:5
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:336.391
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.96
LogP (Chemaxon):1.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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