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Chemical ID: 7438726
Chemical ID:
7438726
Name [?]:
3-[(3-phenyltriazol-4-yl)methyl]quinazolin-4-one
SMILES [?]:
c1ccc(cc1)n2c(cnn2)Cn3cnc4ccccc4c3=O
InChi [?]:
InChI=1/C17H13N5O/c23-17-15-8-4-5-9-16(15)18-12-21(17)11-14-10-19-20-22(14)13-6-2-1-3-7-13/h1-10,12H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,19,18,3,5,20,17,9,12,14,4,8,21,16,22,15,10,11,13,7,23/E:(2,3)(6,7)/rA:23nCCCCCCNCCNNCNCNCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s8;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;s13s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N5O |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.07707 |
Area: | 459.663 |
Solvation: | -3.4145 |
Coulombic: | -25.8529 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 303.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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