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Chemical ID: 5306243

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)N(C)C)c3ccc(cc3)C

Chemical ID:

5306243

Name [?]:

N-(4-dimethylaminophenyl)-2-[[4-ethyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)N(C)C)c3ccc(cc3)C

InChi [?]:

InChI=1/C21H25N5OS/c1-5-26-20(16-8-6-15(2)7-9-16)23-24-21(26)28-14-19(27)22-17-10-12-18(13-11-17)25(3)4/h6-13H,5,14H2,1-4H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,28,20,21,2,24,26,23,27,14,18,15,17,9,25,22,13,16,10,4,7,12,5,6,19,3,11,8/E:(3,4)(6,7)(8,9)(10,11)(12,13)/rA:28nCCNCNNCSCCONCCCCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s4;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₅OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6312
Area:	639.366
Solvation:	-3.35292
Coulombic:	-39.7208

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	395.522
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.6
LogP (Chemaxon):	4.37

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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