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Chemical ID: 7397690

C=CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)F)F)COc3ccc(cc3)Cl

Chemical ID:

7397690

Name [?]:

2-[[4-allyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)-acetamide

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)F)F)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C20H17ClF2N4O2S/c1-2-9-27-18(11-29-15-6-3-13(21)4-7-15)25-26-20(27)30-12-19(28)24-14-5-8-16(22)17(23)10-14/h2-8,10H,1,9,11-12H2,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,2,26,28,15,25,29,16,3,19,22,10,27,14,24,17,18,5,11,8,30,21,20,13,6,7,4,12,23,9/E:(3,4)(6,7)/rA:30nCCCNCNNCSCCONCCCCCCFFCOCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s17;s5;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇ClF₂N₄O₂S
All Atoms:	47
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.419
Area:	664.28
Solvation:	-6.18795
Coulombic:	-48.5914

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	450.89
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.77
LogP (Chemaxon):	4.33

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