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Chemical ID: 6918104
Chemical ID:
6918104
Name [?]:
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES [?]:
CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O
InChi [?]:
InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,21,5,11,7,15,13,2,20,17,22,4,3,10,24,23,9,6,14,8,16,12,25/rA:25cCCCCCNCNFCCNCNCNCCCCCCFFO/rB:s1;s2;s3;d4;s5;d6;d3s7;s4;s2;s10;s11;s12;d13;s14;s12d15;s10;s17;d18;s19;d20;d17s21;s22;s20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14F3N5O |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.15741 |
Area: | 469.802 |
Solvation: | -5.58763 |
Coulombic: | -47.0472 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 0.97 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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