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Chemical ID: 4111791

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2CC=C)c3cc4ccccc4o3)C

Chemical ID:

4111791

Name [?]:

2-[(4-allyl-5-benzofuran-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)-acetamide

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2CC=C)c3cc4ccccc4o3)C

InChi [?]:

InChI=1/C24H24N4O2S/c1-5-10-28-23(20-13-18-8-6-7-9-19(18)30-20)26-27-24(28)31-14-21(29)25-22-16(3)11-15(2)12-17(22)4/h5-9,11-13H,1,10,14H2,2-4H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:21,1,8,31,20,26,27,25,28,19,7,3,23,12,2,6,4,24,29,22,10,5,17,14,9,16,15,18,11,30,13/E:(3,4)(11,12)(16,17)/rA:31nCCCCCCCCNCOCSCNNCNCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.479
Area:	675.562
Solvation:	-3.41006
Coulombic:	-43.5801

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	432.539
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.09
LogP (Chemaxon):	4.48

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