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Chemical ID: 6443737

Cc1ccc(cc1C)NC(=O)C(C)Sc2nnc(n2c3ccccc3)COc4ccc(cc4)OC

Chemical ID:

6443737

Name [?]:

N-(3,4-dimethylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

SMILES [?]:

Cc1ccc(cc1C)NC(=O)C(C)Sc2nnc(n2c3ccccc3)COc4ccc(cc4)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,13,35,23,22,24,21,25,3,4,30,32,29,33,6,26,2,7,12,5,20,31,28,18,10,15,9,17,16,19,11,34,27,14/E:(6,7)(8,9)(12,13)(14,15)/rA:35cCCCCCCCCNCOCCSCNNCNCCCCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s12;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.1532
Area:	752.039
Solvation:	-5.64774
Coulombic:	-48.7401

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:	6.86
LogP (Chemaxon):	5.42

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

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Chemical Mix	Source	External ID	Descriptor	Value