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Chemical ID: 3860617
Chemical ID:
3860617
Name [?]:
N-(4-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
Cc1nnc(n1CCOC)SC(C)C(=O)Nc2ccc(cc2)C(=O)C
InChi [?]:
InChI=1/C17H22N4O3S/c1-11(22)14-5-7-15(8-6-14)18-16(23)12(2)25-17-20-19-13(3)21(17)9-10-24-4/h5-8,12H,9-10H2,1-4H3,(H,18,23)
InChi Info:
AuxInfo=1/1/N:25,13,1,10,19,21,18,22,7,8,23,12,2,20,17,14,5,16,3,4,6,24,15,9,11/E:(5,6)(7,8)/rA:25cCCNNCNCCOCSCCCONCCCCCCCOC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s9;s5;s11;s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N4O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.87901 |
Area: | 598.974 |
Solvation: | -5.09533 |
Coulombic: | -46.6884 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 362.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.76 |
LogP (Chemaxon): | 0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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