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Chemical ID: 4478939

Cc1c2ccccc2ccc1OCc3nnc(n3CC=C)SCC(=O)Nc4ccccc4OC

Chemical ID:

4478939

Name [?]:

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

SMILES [?]:

Cc1c2ccccc2ccc1OCc3nnc(n3CC=C)SCC(=O)Nc4ccccc4OC

InChi [?]:

InChI=1/C26H26N4O3S/c1-4-15-30-24(16-33-22-14-13-19-9-5-6-10-20(19)18(22)2)28-29-26(30)34-17-25(31)27-21-11-7-8-12-23(21)32-3/h4-14H,1,15-17H2,2-3H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:21,1,34,20,6,5,29,30,7,4,28,31,9,10,19,13,23,2,8,3,27,11,32,14,24,17,26,15,16,18,25,33,12,22/rA:34nCCCCCCCCCCCOCCNNCNCCCSCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;d2s10;s11;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5116
Area:	723.013
Solvation:	-5.56373
Coulombic:	-50.6779

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	474.576
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.23
LogP (Chemaxon):	4.75

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