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Chemical ID: 3928634

Chemical ID:

3928634

Name [?]:

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

SMILES [?]:

CCC(=O)N(CC)c1nnc(s1)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C13H14ClN3OS/c1-3-11(18)17(4-2)13-16-15-12(19-13)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,2,6,14,18,15,17,13,16,3,11,8,19,10,9,5,4,12/E:(5,6)(7,8)/rA:19nCCCONCCCNNCSCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄ClN₃OS
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2364
Area:	490.728
Solvation:	-2.03181
Coulombic:	-22.6267

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	295.789
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.9
LogP (Chemaxon):	2.85

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