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Chemical ID: 7189712
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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