Chemical ID: 7379154

CCn1c(nnc1SC(C)C(=O)c2ccc3c(c2)CCC3)c4ccccc4
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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