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Chemical ID: 4211501
Chemical ID:
4211501
Name [?]:
2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)Cl)C3CC3
InChi [?]:
InChI=1/C16H16Cl2N4OS/c1-2-7-22-15(10-3-4-10)20-21-16(22)24-9-14(23)19-11-5-6-12(17)13(18)8-11/h2,5-6,8,10H,1,3-4,7,9H2,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,2,23,24,15,16,3,19,10,22,14,17,18,11,5,8,21,20,13,6,7,4,12,9/E:(3,4)/rA:24nCCCNCNNCSCCONCCCCCCClClCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s17;s5;s22;s22s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16Cl2N4OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2304 |
Area: | 600.357 |
Solvation: | -2.77856 |
Coulombic: | -33.985 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.88 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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