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Chemical ID: 4924815
Chemical ID:
4924815
Name [?]:
1-methyl-5-phenethyl-1,2,4-triazole
SMILES [?]:
Cn1c(ncn1)CCc2ccccc2
InChi [?]:
InChI=1/C11H13N3/c1-14-11(12-9-13-14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,11,13,10,14,8,7,5,9,3,4,6,2/E:(3,4)(5,6)/rA:14nCNCNCNCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s3;s7;s8;s9;d10;s11;d12;d9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.39114 |
Area: | 373.924 |
Solvation: | -1.95695 |
Coulombic: | -10.9495 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 187.241 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.67 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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