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Chemical ID: 4502385

C=CCn1c(nnc1SCC(=O)c2ccccc2)CNC(=O)c3ccccc3F

Chemical ID:

4502385

Name [?]:

N-[(4-allyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-benzamide

SMILES [?]:

C=CCn1c(nnc1SCC(=O)c2ccccc2)CNC(=O)c3ccccc3F

InChi [?]:

InChI=1/C21H19FN4O2S/c1-2-12-26-19(13-23-20(28)16-10-6-7-11-17(16)22)24-25-21(26)29-14-18(27)15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,25,26,14,18,24,27,3,19,10,13,23,28,11,5,21,8,29,20,6,7,4,12,22,9/E:(4,5)(8,9)/rA:29nCCCNCNNCSCCOCCCCCCCNCOCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s5;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉FN₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8867
Area:	638.147
Solvation:	-5.06704
Coulombic:	-47.7068

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	410.466
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.06
LogP (Chemaxon):	2.8

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