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Chemical ID: 3934131
Chemical ID:
3934131
Name [?]:
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-acetamide
SMILES [?]:
Cc1cc(cc(c1)NC(=O)CSc2nnc(n2C)C3CC3)C
InChi [?]:
InChI=1/C16H20N4OS/c1-10-6-11(2)8-13(7-10)17-14(21)9-22-16-19-18-15(20(16)3)12-4-5-12/h6-8,12H,4-5,9H2,1-3H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,22,18,20,21,3,7,5,11,2,4,19,6,9,16,13,8,15,14,17,10,12/E:(1,2)(4,5)(7,8)(10,11)/rA:22nCCCCCCCNCOCSCNNCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s19s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N4OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7407 |
Area: | 541.622 |
Solvation: | -2.79985 |
Coulombic: | -31.6071 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 316.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.89 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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