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Chemical ID: 4790571

c1cc(c(c(c1)F)CSc2nnc(n2c3ccc(cc3)Cl)c4ccco4)F

Chemical ID:

4790571

Name [?]:

4-(4-chlorophenyl)-3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2-furyl)-1,2,4-triazole

SMILES [?]:

c1cc(c(c(c1)F)CSc2nnc(n2c3ccc(cc3)Cl)c4ccco4)F

InChi [?]:

InChI=1/C19H12ClF2N3OS/c20-12-6-8-13(9-7-12)25-18(17-5-2-10-26-17)23-24-19(25)27-11-14-15(21)3-1-4-16(14)22/h1-10H,11H2

InChi Info:

AuxInfo=1/0/N:1,24,2,6,23,17,19,16,20,25,8,18,15,4,3,5,22,13,10,21,27,7,12,11,14,26,9/E:(3,4)(6,7)(8,9)(15,16)(21,22)/rA:27nCCCCCCFCSCNNCNCCCCCCClCCCCOF/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s13;d22;s23;d24;s22s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₂ClF₂N₃OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8567
Area:	582.184
Solvation:	-3.69795
Coulombic:	-29.4143

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	403.834
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	6.71
LogP (Chemaxon):	5.36

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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