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Chemical ID: 5375164

COc1ccccc1NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3cccc4c3cccc4

Chemical ID:

5375164

Name [?]:

2-[4-allyl-5-(1-naphthylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)-acetamide

SMILES [?]:

COc1ccccc1NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3cccc4c3cccc4

InChi [?]:

InChI=1/C26H25N5O3S/c1-3-15-31-23(16-24(32)28-21-12-6-7-14-22(21)34-2)29-30-26(31)35-17-25(33)27-20-13-8-10-18-9-4-5-11-19(18)20/h3-14H,1,15-17H2,2H3,(H,27,33)(H,28,32)

InChi Info:

AuxInfo=1/1/N:20,1,19,34,33,6,5,28,35,29,32,7,27,4,18,12,22,30,31,26,8,3,13,10,23,16,25,9,14,15,17,11,24,2,21/rA:35nCOCCCCCCNCOCCNNCNCCCSCCONCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s31;d32;s33;s30d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₅O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.522
Area:	734.66
Solvation:	-5.84451
Coulombic:	-61.3178

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.575
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.17
LogP (Chemaxon):	4.18

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