ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4790024

Chemical ID:

4790024

Name [?]:

4-allyl-3-[(2,6-difluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,2,4-triazole

SMILES [?]:

COc1cccc(c1)c2nnc(n2CC=C)SCc3c(cccc3F)F

InChi [?]:

InChI=1/C19H17F2N3OS/c1-3-10-24-18(13-6-4-7-14(11-13)25-2)22-23-19(24)26-12-15-16(20)8-5-9-17(15)21/h3-9,11H,1,10,12H2,2H3

InChi Info:

AuxInfo=1/0/N:16,1,15,5,22,6,4,21,23,14,8,18,7,3,19,20,24,9,12,26,25,10,11,13,2,17/E:(8,9)(16,17)(20,21)/rA:26nCOCCCCCCCNNCNCCCSCCCCCCCFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;s19;d20;s21;d22;d19s23;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇F₂N₃OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.74063
Area:	559.469
Solvation:	-4.2461
Coulombic:	-30.1929

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	373.421
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.36
LogP (Chemaxon):	4.97

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