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Chemical ID: 5374272

CCn1c(nnc1SCC(=O)Nc2ccc3ccccc3c2)CC(=O)Nc4ccccc4F

Chemical ID:

5374272

Name [?]:

2-[[4-ethyl-5-[(2-fluorophenyl)carbamoylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthyl)acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc3ccccc3c2)CC(=O)Nc4ccccc4F

InChi [?]:

InChI=1/C24H22FN5O2S/c1-2-30-21(14-22(31)27-20-10-6-5-9-19(20)25)28-29-24(30)33-15-23(32)26-18-12-11-16-7-3-4-8-17(16)13-18/h3-13H,2,14-15H2,1H3,(H,26,32)(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,2,18,19,30,29,17,20,31,28,15,14,22,23,9,16,21,13,32,27,4,24,10,7,33,12,26,5,6,3,25,11,8/rA:33nCCNCNNCSCCONCCCCCCCCCCCCONCCCCCCF/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s4;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂FN₅O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1733
Area:	696.405
Solvation:	-5.2368
Coulombic:	-56.3352

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	463.528
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.22
LogP (Chemaxon):	3.52

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

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

Chemical Mix	Source	External ID	Descriptor	Value