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Chemical ID: 5373477

CCn1c(nnc1SCC(=O)Nc2ccccc2OCC)CC(=O)Nc3ccc(cc3C)C

Chemical ID:

5373477

Name [?]:

2-[[5-[(2,4-dimethylphenyl)carbamoylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccccc2OCC)CC(=O)Nc3ccc(cc3C)C

InChi [?]:

InChI=1/C24H29N5O3S/c1-5-29-21(14-22(30)25-18-12-11-16(3)13-17(18)4)27-28-24(29)33-15-23(31)26-19-9-7-8-10-20(19)32-6-2/h7-13H,5-6,14-15H2,1-4H3,(H,25,30)(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,21,33,32,2,20,15,16,14,17,28,27,30,22,9,29,31,26,13,18,4,23,10,7,25,12,5,6,3,24,11,19,8/rA:33nCCNCNNCSCCONCCCCCCOCCCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s4;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₅O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7631
Area:	734.754
Solvation:	-5.60573
Coulombic:	-58.6774

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.585
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.8
LogP (Chemaxon):	3.4

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