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Chemical ID: 5655446

CC1CCN(CC1)C(=O)CSc2nnc(n2c3ccccc3)c4ccco4

Chemical ID:

5655446

Name [?]:

2-[[5-(2-furyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1-piperidyl)-ethanone

SMILES [?]:

CC1CCN(CC1)C(=O)CSc2nnc(n2c3ccccc3)c4ccco4

InChi [?]:

InChI=1/C20H22N4O2S/c1-15-9-11-23(12-10-15)18(25)14-27-20-22-21-19(17-8-5-13-26-17)24(20)16-6-3-2-4-7-16/h2-8,13,15H,9-12,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,25,18,22,24,3,7,4,6,26,10,2,17,23,8,15,12,14,13,5,16,9,27,11/E:(3,4)(6,7)(9,10)(11,12)/rA:27nCCCCNCCCOCSCNNCNCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s15;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₂S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4769
Area:	594.494
Solvation:	-3.38541
Coulombic:	-37.0572

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	382.48
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.74
LogP (Chemaxon):	2.8

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value