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Chemical ID: 6622132

Chemical ID:

6622132

Name [?]:

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

SMILES [?]:

C=CCn1c(nnc1SCC(=O)NCc2ccccc2)c3ccccc3

InChi [?]:

InChI=1/C20H20N4OS/c1-2-13-24-19(17-11-7-4-8-12-17)22-23-20(24)26-15-18(25)21-14-16-9-5-3-6-10-16/h2-12H,1,13-15H2,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,2,18,24,17,19,23,25,16,20,22,26,3,14,10,15,21,11,5,8,13,6,7,4,12,9/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCCCNCNNCSCCONCCCCCCCCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s5;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₄OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2509
Area:	600.644
Solvation:	-2.76516
Coulombic:	-37.7863

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	364.465
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.29
LogP (Chemaxon):	3.66

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