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Chemical ID: 7100031
Chemical ID:
7100031
Name [?]:
5-pyrrol-1-yl-4H-1,2,4-triazole-3-carboxylic acid
SMILES [?]:
c1ccn(c1)c2[nH]c(nn2)C(=O)O
InChi [?]:
InChI=1/C7H6N4O2/c12-6(13)5-8-7(10-9-5)11-3-1-2-4-11/h1-4H,(H,12,13)(H,8,9,10)
InChi Info:
AuxInfo=1/1/N:1,2,5,3,8,11,6,7,9,10,4,12,13/E:(1,2)(3,4)(12,13)/rA:13nCCCNCCNCNNCOO/rB:s1;d2;s3;d1s4;s4;s6;s7;d8;d6s9;s8;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6N4O2 |
All Atoms: | 19 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.32432 |
Area: | 339.844 |
Solvation: | -2.17178 |
Coulombic: | -51.1721 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 178.148 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.84 |
LogP (Chemaxon): | 0.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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