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Chemical ID: 3846573

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CCCN(C)C)c3ccncc3

Chemical ID:

3846573

Name [?]:

2-[[4-(3-dimethylaminopropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)-acetamide

SMILES [?]:

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CCCN(C)C)c3ccncc3

InChi [?]:

InChI=1/C22H28N6OS/c1-4-17-6-8-19(9-7-17)24-20(29)16-30-22-26-25-21(18-10-12-23-13-11-18)28(22)15-5-14-27(2)3/h6-13H,4-5,14-16H2,1-3H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,23,24,2,20,4,8,5,7,26,30,27,29,21,19,12,3,25,6,10,17,14,28,9,16,15,22,18,11,13/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCCNCOCSCNNCNCCCNCCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s22;s22;s17;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₈N₆OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9746
Area:	686.646
Solvation:	-4.19152
Coulombic:	-41.8955

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.564
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.39
LogP (Chemaxon):	2.88

Name Annotations

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

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