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Chemical ID: 5544930

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)C(C)Oc3ccccc3

Chemical ID:

5544930

Name [?]:

2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)C(C)Oc3ccccc3

InChi [?]:

InChI=1/C21H24N4O3S/c1-4-25-20(15(2)28-18-8-6-5-7-9-18)23-24-21(25)29-14-19(26)22-16-10-12-17(27-3)13-11-16/h5-13,15H,4,14H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,22,20,2,27,26,28,25,29,14,18,15,17,9,21,13,16,24,10,4,7,12,5,6,3,11,19,23,8/E:(6,7)(8,9)(10,11)(12,13)/rA:29cCCNCNNCSCCONCCCCCCOCCCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s4;s21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8572
Area:	652.757
Solvation:	-5.46173
Coulombic:	-48.1815

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	412.506
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.08
LogP (Chemaxon):	3.42

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