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Chemical ID: 5567506
Chemical ID:
5567506
Name [?]:
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILES [?]:
COCc1c(nnn1c2ccc(cc2)Cl)C(=O)O
InChi [?]:
InChI=1/C11H10ClN3O3/c1-18-6-9-10(11(16)17)13-14-15(9)8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,13,10,14,3,12,9,4,5,16,15,6,7,8,17,18,2/E:(2,3)(4,5)(16,17)/rA:18nCOCCCNNNCCCCCCClCOO/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d12;d9s13;s12;s5;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10ClN3O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49096 |
Area: | 435.364 |
Solvation: | -3.39313 |
Coulombic: | -41.1215 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 267.668 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.43 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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