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Chemical ID: 4703679
Chemical ID:
4703679
Name [?]:
1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILES [?]:
Cc1nc(nn1c2cc(cc(c2)Cl)Cl)C(=O)O
InChi [?]:
InChI=1/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,10,8,12,2,9,11,7,4,15,14,13,3,5,6,16,17/E:(3,4)(6,7)(11,12)(16,17)/rA:17nCCNCNNCCCCCCClClCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s9;s4;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7Cl2N3O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.98501 |
Area: | 442.978 |
Solvation: | -2.08944 |
Coulombic: | -40.9678 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 272.087 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.73 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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