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Chemical ID: 5415155

Cc1ccc(c(c1)C)OCc2nnc(n2C)SCC(=O)Nc3ccccc3C(C)C

Chemical ID:

5415155

Name [?]:

2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-isopropylphenyl)-acetamide

SMILES [?]:

Cc1ccc(c(c1)C)OCc2nnc(n2C)SCC(=O)Nc3ccccc3C(C)C

InChi [?]:

InChI=1/C23H28N4O2S/c1-15(2)18-8-6-7-9-19(18)24-22(28)14-30-23-26-25-21(27(23)5)13-29-20-11-10-16(3)12-17(20)4/h6-12,15H,13-14H2,1-5H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:29,30,1,8,16,25,24,26,23,3,4,7,10,18,28,2,6,27,22,5,11,19,14,21,12,13,15,20,9,17/E:(1,2)/rA:30nCCCCCCCCOCCNNCNCSCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0296
Area:	692.734
Solvation:	-4.28875
Coulombic:	-41.3068

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	424.56
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.07
LogP (Chemaxon):	4.27

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