Chemical ID: 4511583

CCn1c(nnc1SCCC(=O)O)Cc2ccccc2
Chemical ID:
4511583
Name [?]:
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILES [?]:
CCn1c(nnc1SCCC(=O)O)Cc2ccccc2
InChi [?]:
InChI=1/C14H17N3O2S/c1-2-17-12(10-11-6-4-3-5-7-11)15-16-14(17)20-9-8-13(18)19/h3-7H,2,8-10H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,16,20,10,9,14,15,4,11,7,5,6,3,12,13,8/E:(4,5)(6,7)(18,19)/rA:20nCCNCNNCSCCCOOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s11;s4;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H17N3O2S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.69985
Area:503.465
Solvation:-2.88678
Coulombic:-38.4959
Bond Count [?]
All:21
Single:15
Double:6
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:291.37
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.77
LogP (Chemaxon):2.21

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