Chemical ID: 3957112

Cc1nnc(n1c2ccc(cc2)N(C)C)SCCC(=O)O
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue