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Chemical ID: 5302554

Cc1ccc(cc1)OCc2nnc(n2c3ccc(cc3)OC)SCC(=O)Nc4cc(cc(c4)C)C

Chemical ID:

5302554

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)OCc2nnc(n2c3ccc(cc3)OC)SCC(=O)Nc4cc(cc(c4)C)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,34,35,22,3,7,16,20,4,6,17,19,31,33,29,9,24,2,32,30,28,15,18,5,10,25,13,27,11,12,14,26,21,8,23/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)(19,20)/rA:35nCCCCCCCOCCNNCNCCCCCCOCSCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	13.3506
Area:	766.87
Solvation:	-5.82115
Coulombic:	-47.6994

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:	7.0
LogP (Chemaxon):	5.35

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