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Chemical ID: 3843072

Cc1cccc(c1)NC(=O)CSc2nnc(n2C)COc3ccc4ccccc4c3

Chemical ID:

3843072

Name [?]:

2-[[4-methyl-5-(2-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(m-tolyl)acetamide

SMILES [?]:

Cc1cccc(c1)NC(=O)CSc2nnc(n2C)COc3ccc4ccccc4c3

InChi [?]:

InChI=1/C23H22N4O2S/c1-16-6-5-9-19(12-16)24-22(28)15-30-23-26-25-21(27(23)2)14-29-20-11-10-17-7-3-4-8-18(17)13-20/h3-13H,14-15H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,18,26,27,4,3,25,28,5,23,22,7,30,19,11,2,24,29,6,21,16,9,13,8,15,14,17,10,20,12/rA:30nCCCCCCCNCOCSCNNCNCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;s21;d22;s23;s24;d25;s26;d27;d24s28;d21s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0482
Area:	665.821
Solvation:	-4.59737
Coulombic:	-41.4068

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	418.513
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.92
LogP (Chemaxon):	4.26

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

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

Chemical Mix	Source	External ID	Descriptor	Value