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Chemical ID: 7197580
Chemical ID:
7197580
Name [?]:
1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-amine
SMILES [?]:
c1cc(c(c(c1)Cl)Cn2cnc(n2)N)Cl
InChi [?]:
InChI=1/C9H8Cl2N4/c10-7-2-1-3-8(11)6(7)4-15-5-13-9(12)14-15/h1-3,5H,4H2,(H2,12,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,10,4,3,5,12,15,7,14,11,13,9/E:(2,3)(7,8)(10,11)/rA:15nCCCCCCClCNCNCNNCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;d10;s11;s9d12;s12;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8Cl2N4 |
All Atoms: | 23 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.99125 |
Area: | 392.462 |
Solvation: | -1.82028 |
Coulombic: | -29.5952 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 243.092 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.36 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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