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Chemical ID: 4478991

Cn1c(nnc1SCC(=O)Nc2ccc3ccccc3c2)c4cc5ccccc5o4

Chemical ID:

4478991

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc3ccccc3c2)c4cc5ccccc5o4

InChi [?]:

InChI=1/C23H18N4O2S/c1-27-22(20-13-17-8-4-5-9-19(17)29-20)25-26-23(27)30-14-21(28)24-18-11-10-15-6-2-3-7-16(15)12-18/h2-13H,14H2,1H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,17,18,26,27,16,19,25,28,14,13,21,23,8,15,20,24,12,29,22,9,3,6,11,4,5,2,10,30,7/rA:30nCNCNNCSCCONCCCCCCCCCCCCCCCCCCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s3;d22;s23;s24;d25;s26;d27;d24s28;s22s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4403
Area:	638.269
Solvation:	-3.5164
Coulombic:	-43.0629

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	414.481
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.85
LogP (Chemaxon):	4.64

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