ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5377795

Chemical ID:

5377795

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cccnc2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C17H16ClN5OS/c1-2-23-16(12-5-7-13(18)8-6-12)21-22-17(23)25-11-15(24)20-14-4-3-9-19-10-14/h3-10H,2,11H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,2,15,14,20,24,21,23,16,18,9,19,22,13,10,4,7,25,17,12,5,6,3,11,8/E:(5,6)(7,8)/rA:25nCCNCNNCSCCONCCCCNCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s4;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆ClN₅OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3414
Area:	587.224
Solvation:	-3.33917
Coulombic:	-38.0781

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	373.861
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.32
LogP (Chemaxon):	2.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value