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Chemical ID: 3848845
Chemical ID:
3848845
Name [?]:
N-(4-acetylphenyl)-2-[[5-methyl-4-(tetrahydrofuran-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
Cc1nnc(n1CC2CCCO2)SC(C)C(=O)Nc3ccc(cc3)C(=O)C
InChi [?]:
InChI=1/C19H24N4O3S/c1-12(24)15-6-8-16(9-7-15)20-18(25)13(2)27-19-22-21-14(3)23(19)11-17-5-4-10-26-17/h6-9,13,17H,4-5,10-11H2,1-3H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:27,15,1,10,9,21,23,20,24,11,7,25,14,2,22,19,8,16,5,18,3,4,6,26,17,12,13/E:(6,7)(8,9)/rA:27cCCNNCNCCCCCOSCCCONCCCCCCCOC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s9;s10;s8s11;s5;s13;s14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24N4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2657 |
Area: | 612.3 |
Solvation: | -5.04177 |
Coulombic: | -46.4128 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 388.485 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.3 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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