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Chemical ID: 4454511

CC(C)c1ccc(cc1)OCc2nnc(n2C)SCC(=O)Nc3cccc(c3)OC

Chemical ID:

4454511

Name [?]:

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

SMILES [?]:

CC(C)c1ccc(cc1)OCc2nnc(n2C)SCC(=O)Nc3cccc(c3)OC

InChi [?]:

InChI=1/C22H26N4O3S/c1-15(2)16-8-10-18(11-9-16)29-13-20-24-25-22(26(20)3)30-14-21(27)23-17-6-5-7-19(12-17)28-4/h5-12,15H,13-14H2,1-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,3,17,30,25,24,26,5,9,6,8,28,11,19,2,4,23,7,27,12,20,15,22,13,14,16,21,29,10,18/E:(1,2)(8,9)(10,11)/rA:30nCCCCCCCCCOCCNNCNCSCCONCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4279
Area:	692.403
Solvation:	-5.88214
Coulombic:	-47.5064

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	426.533
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.53
LogP (Chemaxon):	3.73

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

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Chemical Mix	Source	External ID	Descriptor	Value