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Chemical ID: 3881106
Chemical ID:
3881106
Name [?]:
methyl 3-[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(=O)OC)Cn3nc(nn3)c4ccccc4
InChi [?]:
InChI=1/C22H22N8O3S/c1-3-29-18(13-30-27-20(25-28-30)15-8-5-4-6-9-15)24-26-22(29)34-14-19(31)23-17-11-7-10-16(12-17)21(32)33-2/h4-12H,3,13-14H2,1-2H3,(H,23,31)
InChi Info:
AuxInfo=1/1/N:1,22,2,32,31,33,15,30,34,16,14,18,23,9,29,17,13,4,10,26,19,7,12,5,27,6,25,28,3,24,11,20,21,8/E:(5,6)(8,9)/rA:34nCCNCNNCSCCONCCCCCCCOOCCNNCNNCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s4;s23;s24;d25;s26;s24d27;s26;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N8O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.344 |
Area: | 725.851 |
Solvation: | -4.80224 |
Coulombic: | -57.7523 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 478.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.85 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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