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Chemical ID: 5589093
Chemical ID:
5589093
Name [?]:
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenyl-propanamide
SMILES [?]:
CC(C(=O)N(C)c1ccccc1)Sc2nnc(n2c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C24H22N4OS/c1-18(23(29)27(2)20-14-8-4-9-15-20)30-24-26-25-22(19-12-6-3-7-13-19)28(24)21-16-10-5-11-17-21/h3-18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,6,28,10,22,27,29,9,11,21,23,26,30,8,12,20,24,2,25,7,19,17,3,14,16,15,5,18,4,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:30cCCCONCCCCCCCSCNNCNCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s5;s7;d8;s9;d10;d7s11;s2;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s17;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0055 |
Area: | 634.245 |
Solvation: | -2.85065 |
Coulombic: | -32.3461 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 414.524 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.53 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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