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Chemical ID: 7449209
Chemical ID:
7449209
Name [?]:
2-(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
SMILES [?]:
CC(C)n1c(nnc1S)c2[nH]c(=O)c3ccccc3n2
InChi [?]:
InChI=1/C13H13N5OS/c1-7(2)18-11(16-17-13(18)20)10-14-9-6-4-3-5-8(9)12(19)15-10/h3-7H,1-2H3,(H,17,20)(H,14,15,19)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,15,18,2,14,19,10,5,12,8,20,11,6,7,4,13,9/E:(1,2)/rA:20nCCCNCNNCSCNCOCCCCCCN/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s5;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;d10s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N5OS |
All Atoms: | 33 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.34179 |
Area: | 452.079 |
Solvation: | -1.96018 |
Coulombic: | -42.3759 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 287.341 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.26 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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