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Chemical ID: 4669991
Chemical ID:
4669991
Name [?]:
benzyl [2-methyl-1-(1,2,4-triazol-1-yl)propyl]aminoformate
SMILES [?]:
CC(C)C(NC(=O)OCc1ccccc1)n2cncn2
InChi [?]:
InChI=1/C14H18N4O2/c1-11(2)13(18-10-15-9-16-18)17-14(19)20-8-12-6-4-3-5-7-12/h3-7,9-11,13H,8H2,1-2H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,3,13,12,14,11,15,9,19,17,2,10,4,6,18,20,5,16,7,8/E:(1,2)(4,5)(6,7)/rA:20cCCCCNCOOCCCCCCCNCNCN/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s4;s16;d17;s18;s16d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N4O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.34379 |
Area: | 481.361 |
Solvation: | -2.69023 |
Coulombic: | -45.345 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.318 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.37 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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