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Chemical ID: 3957112
Chemical ID:
3957112
Name [?]:
3-[[4-(4-dimethylaminophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILES [?]:
Cc1nnc(n1c2ccc(cc2)N(C)C)SCCC(=O)O
InChi [?]:
InChI=1/C14H18N4O2S/c1-10-15-16-14(21-9-8-13(19)20)18(10)12-6-4-11(5-7-12)17(2)3/h4-7H,8-9H2,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,14,15,9,11,8,12,18,17,2,10,7,19,5,3,4,13,6,20,21,16/E:(2,3)(4,5)(6,7)(19,20)/rA:21nCCNNCNCCCCCCNCCSCCCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s13;s5;s16;s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N4O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.87302 |
Area: | 517.961 |
Solvation: | -3.07601 |
Coulombic: | -42.723 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 306.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.59 |
LogP (Chemaxon): | -0.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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