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Chemical ID: 4790024
Chemical ID:
4790024
Name [?]:
4-allyl-3-[(2,6-difluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
COc1cccc(c1)c2nnc(n2CC=C)SCc3c(cccc3F)F
InChi [?]:
InChI=1/C19H17F2N3OS/c1-3-10-24-18(13-6-4-7-14(11-13)25-2)22-23-19(24)26-12-15-16(20)8-5-9-17(15)21/h3-9,11H,1,10,12H2,2H3
InChi Info:
AuxInfo=1/0/N:16,1,15,5,22,6,4,21,23,14,8,18,7,3,19,20,24,9,12,26,25,10,11,13,2,17/E:(8,9)(16,17)(20,21)/rA:26nCOCCCCCCCNNCNCCCSCCCCCCCFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;s19;d20;s21;d22;d19s23;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17F2N3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74063 |
Area: | 559.469 |
Solvation: | -4.2461 |
Coulombic: | -30.1929 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.421 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.36 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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