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Chemical ID: 3881107
Chemical ID:
3881107
Name [?]:
ethyl 4-[2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)Cn3nc(nn3)c4ccccc4
InChi [?]:
InChI=1/C23H24N8O3S/c1-3-30-19(14-31-28-21(26-29-31)16-8-6-5-7-9-16)25-27-23(30)35-15-20(32)24-18-12-10-17(11-13-18)22(33)34-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,24,32)
InChi Info:
AuxInfo=1/1/N:1,23,2,22,33,32,34,31,35,15,17,14,18,24,9,30,16,13,4,10,27,19,7,12,5,28,6,26,29,3,25,11,20,21,8/E:(6,7)(8,9)(10,11)(12,13)/rA:35nCCNCNNCSCCONCCCCCCCOOCCCNNCNNCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s22;s4;s24;s25;d26;s27;s25d28;s27;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N8O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2799 |
Area: | 756.473 |
Solvation: | -4.63195 |
Coulombic: | -58.154 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 492.555 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.27 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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