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Chemical ID: 3845404

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2c3ccccc3)COc4ccc(cc4)OC)C

Chemical ID:

3845404

Name [?]:

2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)-acetamide

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2c3ccccc3)COc4ccc(cc4)OC)C

InChi [?]:

InChI=1/C27H28N4O3S/c1-18-14-19(2)26(20(3)15-18)28-25(32)17-35-27-30-29-24(31(27)21-8-6-5-7-9-21)16-34-23-12-10-22(33-4)11-13-23/h5-15H,16-17H2,1-4H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,8,35,34,22,21,23,20,24,29,31,28,32,7,3,25,12,2,6,4,19,30,27,17,10,5,14,9,16,15,18,11,33,26,13/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)/rA:35nCCCCCCCCNCOCSCNNCNCCCCCCCOCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;s27;d28;s29;d30;d27s31;s30;s33;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8922
Area:	751.212
Solvation:	-5.88813
Coulombic:	-47.6158

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	488.602
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.58
LogP (Chemaxon):	4.05

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