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Chemical ID: 5304351

CCCCc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC

Chemical ID:

5304351

Name [?]:

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

SMILES [?]:

CCCCc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC

InChi [?]:

InChI=1/C24H28N4O2S/c1-4-6-8-18-11-13-20(14-12-18)25-22(29)17-31-24-27-26-23(28(24)15-5-2)19-9-7-10-21(16-19)30-3/h5,7,9-14,16H,2,4,6,8,15,17H2,1,3H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,23,31,2,22,3,26,4,25,27,6,10,7,9,21,29,14,5,24,8,28,12,19,16,11,18,17,20,13,30,15/E:(11,12)(13,14)/rA:31nCCCCCCCCCCNCOCSCNNCNCCCCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6519
Area:	712.62
Solvation:	-4.1636
Coulombic:	-43.2448

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	436.571
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.1
LogP (Chemaxon):	5.44

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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