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Chemical ID: 3860616
Chemical ID:
3860616
Name [?]:
ethyl 4-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2CCOC)C
InChi [?]:
InChI=1/C17H22N4O4S/c1-4-25-16(23)13-5-7-14(8-6-13)18-15(22)11-26-17-20-19-12(2)21(17)9-10-24-3/h5-8H,4,9-11H2,1-3H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,26,25,2,7,11,8,10,22,23,15,20,6,9,13,4,17,12,19,18,21,14,5,24,3,16/E:(5,6)(7,8)/rA:26nCCOCOCCCCCCNCOCSCNNCNCCOCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;s23;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N4O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9135 |
Area: | 635.534 |
Solvation: | -4.97483 |
Coulombic: | -58.551 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 378.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.98 |
LogP (Chemaxon): | 1.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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