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Chemical ID: 5472064
Chemical ID:
5472064
Name [?]:
N-[(4-methoxyphenyl)methyl]-2-phenylsulfonyl-5-(3-pyridyl)-1,2,4-triazol-3-amine
SMILES [?]:
COc1ccc(cc1)CNc2nc(nn2S(=O)(=O)c3ccccc3)c4cccnc4
InChi [?]:
InChI=1/C21H19N5O3S/c1-29-18-11-9-16(10-12-18)14-23-21-24-20(17-6-5-13-22-15-17)25-26(21)30(27,28)19-7-3-2-4-8-19/h2-13,15H,14H2,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,27,26,20,24,5,7,4,8,28,9,30,6,25,3,19,13,11,29,10,12,14,15,17,18,2,16/E:(3,4)(7,8)(9,10)(11,12)(27,28)/CRV:30.6/rA:30nCOCCCCCCCNCNCNNSOOCCCCCCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;d16;d16;s16;s19;d20;s21;d22;d19s23;s13;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N5O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.923 |
Area: | 642.17 |
Solvation: | -4.1312 |
Coulombic: | -41.7644 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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