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Chemical ID: 4788793

CN(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC

Chemical ID:

4788793

Name [?]:

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

SMILES [?]:

CN(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC

InChi [?]:

InChI=1/C22H25N5O2S/c1-5-13-27-21(16-7-6-8-19(14-16)29-4)24-25-22(27)30-15-20(28)23-17-9-11-18(12-10-17)26(2)3/h5-12,14H,1,13,15H2,2-4H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:22,1,3,30,21,25,24,26,6,8,5,9,20,28,13,23,7,4,27,11,18,15,10,17,16,2,19,12,29,14/E:(2,3)(9,10)(11,12)/rA:30nCNCCCCCCCNCOCSCNNCNCCCCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₅O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1473
Area:	673.144
Solvation:	-4.68129
Coulombic:	-47.6776

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	423.532
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.27
LogP (Chemaxon):	4.05

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