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Chemical ID: 4671741
Chemical ID:
4671741
Name [?]:
N-(1,2,4-triazol-1-ylmethyl)aniline
SMILES [?]:
c1ccc(cc1)NCn2cncn2
InChi [?]:
InChI=1/C9H10N4/c1-2-4-9(5-3-1)11-8-13-7-10-6-12-13/h1-7,11H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,12,10,8,4,11,7,13,9/E:(2,3)(4,5)/rA:13nCCCCCCNCNCNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s9d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.50374 |
Area: | 353.024 |
Solvation: | -2.32187 |
Coulombic: | -21.9796 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 174.203 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 1.34 |
LogP (Chemaxon): | 1.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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