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Chemical ID: 4389929
Chemical ID:
4389929
Name [?]:
methyl 2-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
COC(=O)CSc1nnc(n1Cc2ccccc2)c3ccncc3
InChi [?]:
InChI=1/C17H16N4O2S/c1-23-15(22)12-24-17-20-19-16(14-7-9-18-10-8-14)21(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,20,24,21,23,12,5,13,19,3,10,7,22,9,8,11,4,2,6/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCOCOCSCNNCNCCCCCCCCCCNCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s11;s12;s13;d14;s15;d16;d13s17;s10;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92834 |
Area: | 538.556 |
Solvation: | -3.53556 |
Coulombic: | -36.0685 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 340.401 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.95 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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