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Chemical ID: 3928313
Chemical ID:
3928313
Name [?]:
2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthyl)acetamide
SMILES [?]:
CC(C)c1nnc(n1C)SCC(=O)Nc2cccc3c2cccc3
InChi [?]:
InChI=1/C18H20N4OS/c1-12(2)17-20-21-18(22(17)3)24-11-16(23)19-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,12H,11H2,1-3H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,3,9,23,22,17,24,18,21,16,11,2,19,20,15,12,4,7,14,5,6,8,13,10/E:(1,2)/rA:24nCCCCNNCNCSCCONCCCCCCCCCC/rB:s1;s2;s2;d4;s5;d6;s4s7;s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s22;s19d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N4OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.091 |
Area: | 561.163 |
Solvation: | -2.93811 |
Coulombic: | -33.3329 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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