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Chemical ID: 7302487

Chemical ID:

7302487

Name [?]:

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide

SMILES [?]:

Cc1nnc(n1c2ccccc2)SCC(=O)NC(C)c3ccccc3

InChi [?]:

InChI=1/C19H20N4OS/c1-14(16-9-5-3-6-10-16)20-18(24)13-25-19-22-21-15(2)23(19)17-11-7-4-8-12-17/h3-12,14H,13H2,1-2H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:19,1,23,10,22,24,9,11,21,25,8,12,14,18,2,20,7,15,5,17,3,4,6,16,13/E:(5,6)(7,8)(9,10)(11,12)/rA:25cCCNNCNCCCCCCSCCONCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;s17;s18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₄OS
All Atoms:	45
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6902
Area:	582.939
Solvation:	-2.88327
Coulombic:	-34.1581

Bond Count [?]

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

Chemical Properties

Molecular Weight:	352.454
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.05
LogP (Chemaxon):	2.73

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