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Chemical ID: 3928631

Chemical ID:

3928631

Name [?]:

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-acetamide

SMILES [?]:

CCN(c1nnc(s1)c2ccc(cc2)Cl)C(=O)C

InChi [?]:

InChI=1/C12H12ClN3OS/c1-3-16(8(2)17)12-15-14-11(18-12)9-4-6-10(13)7-5-9/h4-7H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,10,14,11,13,16,9,12,7,4,15,6,5,3,17,8/E:(4,5)(6,7)/rA:18nCCNCNNCSCCCCCCClCOC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s11;d12;d9s13;s12;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂ClN₃OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.52409
Area:	464.964
Solvation:	-2.10001
Coulombic:	-21.9591

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	281.762
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.65
LogP (Chemaxon):	2.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value