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Chemical ID: 5360740

Cn1c(nnc1SCC(=O)Nc2cccc(c2)OC)CCNC(=O)c3ccccc3F

Chemical ID:

5360740

Name [?]:

2-fluoro-N-[2-[5-[(3-methoxyphenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2cccc(c2)OC)CCNC(=O)c3ccccc3F

InChi [?]:

InChI=1/C21H22FN5O3S/c1-27-18(10-11-23-20(29)16-8-3-4-9-17(16)22)25-26-21(27)31-13-19(28)24-14-6-5-7-15(12-14)30-2/h3-9,12H,10-11,13H2,1-2H3,(H,23,29)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,19,27,28,14,13,15,26,29,20,21,17,8,12,16,25,30,3,9,23,6,31,22,11,4,5,2,10,24,18,7/rA:31nCNCNNCSCCONCCCCCCOCCCNCOCCCCCCF/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s3;s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂FN₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0847
Area:	691.975
Solvation:	-7.21468
Coulombic:	-62.4682

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	443.496
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.94
LogP (Chemaxon):	2.01

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