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Chemical ID: 7273271

COc1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)N4CCCC4

Chemical ID:

7273271

Name [?]:

2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone

SMILES [?]:

COc1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)N4CCCC4

InChi [?]:

InChI=1/C21H22N4O2S/c1-27-18-11-9-16(10-12-18)20-22-23-21(25(20)17-7-3-2-4-8-17)28-15-19(26)24-13-5-6-14-24/h2-4,7-12H,5-6,13-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,16,18,26,27,15,19,5,7,4,8,25,28,21,6,14,3,22,9,12,10,11,24,13,23,2,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:28nCOCCCCCCCNNCNCCCCCCSCCONCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s22;s24;s25;s26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₂S
All Atoms:	50
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2771
Area:	612.527
Solvation:	-4.03605
Coulombic:	-36.8559

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	394.491
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.09
LogP (Chemaxon):	2.87

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