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Chemical ID: 5887445

Chemical ID:

5887445

Name [?]:

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-acetamide

SMILES [?]:

CCCNC(=O)CSc1nnc(n1c2ccccc2)c3ccccc3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,23,17,22,24,16,18,21,25,15,19,3,7,20,14,5,12,9,4,11,10,13,6,8/E:(5,6)(7,8)(9,10)(11,12)/rA:25nCCCNCOCSCNNCNCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₄OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9209
Area:	580.007
Solvation:	-2.57925
Coulombic:	-35.9213

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	352.454
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.31
LogP (Chemaxon):	3.36

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