Chemical ID: 7314245

CCc1ccc(cc1)C(=O)C(C)Sc2nnc(n2c3ccc(cc3)C)C
Chemical ID:
7314245
Name [?]:
1-(4-ethylphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILES [?]:
CCc1ccc(cc1)C(=O)C(C)Sc2nnc(n2c3ccc(cc3)C)C
InChi [?]:
InChI=1/C21H23N3OS/c1-5-17-8-10-18(11-9-17)20(25)15(3)26-21-23-22-16(4)24(21)19-12-6-14(2)7-13-19/h6-13,15H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,12,26,2,21,23,4,8,5,7,20,24,22,11,17,3,6,19,9,14,16,15,18,10,13/E:(6,7)(8,9)(10,11)(12,13)/rA:26cCCCCCCCCCOCCSCNNCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23N3OS
All Atoms:49
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:12.4356
Area:598.345
Solvation:-2.52298
Coulombic:-21.9678
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:365.493
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.6
LogP (Chemaxon):4.55

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue