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Chemical ID: 7379154
Chemical ID:
7379154
Name [?]:
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-indan-5-yl-propan-1-one
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)c2ccc3c(c2)CCC3)c4ccccc4
InChi [?]:
InChI=1/C22H23N3OS/c1-3-25-21(17-8-5-4-6-9-17)23-24-22(25)27-15(2)20(26)19-13-12-16-10-7-11-18(16)14-19/h4-6,8-9,12-15H,3,7,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,2,25,24,26,20,23,27,21,19,15,14,18,9,16,22,17,13,11,4,7,5,6,3,12,8/E:(5,6)(8,9)/rA:27cCCNCNNCSCCCOCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s4;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3OS |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4472 |
Area: | 594.675 |
Solvation: | -2.41965 |
Coulombic: | -23.7443 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.504 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.73 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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