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Chemical ID: 7300330

Chemical ID:

7300330

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)NC(C)c2ccccc2)c3ccccc3

InChi [?]:

InChI=1/C20H22N4OS/c1-3-24-19(17-12-8-5-9-13-17)22-23-20(24)26-14-18(25)21-15(2)16-10-6-4-7-11-16/h4-13,15H,3,14H2,1-2H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,14,2,18,24,17,19,23,25,16,20,22,26,9,13,15,21,10,4,7,12,5,6,3,11,8/E:(6,7)(8,9)(10,11)(12,13)/rA:26cCCNCNNCSCCONCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s13;s15;d16;s17;d18;d15s19;s4;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄OS
All Atoms:	48
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2802
Area:	602.658
Solvation:	-2.78627
Coulombic:	-36.2649

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	366.481
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.62
LogP (Chemaxon):	3.67

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