Chemical ID: 4211501

C=CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)Cl)C3CC3
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

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Descriptor Annotations

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