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Chemical ID: 5548957

Chemical ID:

5548957

Name [?]:

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)-ethanone

SMILES [?]:

CCc1ccc(cc1)C(=O)CSc2nnc(n2Cc3ccccc3)C

InChi [?]:

InChI=1/C20H21N3OS/c1-3-16-9-11-18(12-10-16)19(24)14-25-20-22-21-15(2)23(20)13-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,22,21,23,20,24,4,8,5,7,18,11,16,3,19,6,9,13,15,14,17,10,12/E:(5,6)(7,8)(9,10)(11,12)/rA:25nCCCCCCCCCOCSCNNCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;d20;s21;d22;d19s23;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₃OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5144
Area:	579.904
Solvation:	-2.98318
Coulombic:	-21.9469

Bond Count [?]

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

Chemical Properties

Molecular Weight:	351.466
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.01
LogP (Chemaxon):	3.91

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