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Chemical ID: 4497729

Chemical ID:

4497729

Name [?]:

3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole

SMILES [?]:

Cn1c(nnc1SCc2c(cccc2Cl)Cl)c3ccccc3OC

InChi [?]:

InChI=1/C17H15Cl2N3OS/c1-22-16(11-6-3-4-9-15(11)23-2)20-21-17(22)24-10-12-13(18)7-5-8-14(12)19/h3-9H,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,19,20,12,18,11,13,21,8,17,9,10,14,22,3,6,16,15,4,5,2,23,7/E:(7,8)(13,14)(18,19)/rA:24nCNCNNCSCCCCCCCClClCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s10;s3;s17;d18;s19;d20;d17s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅Cl₂N₃OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9531
Area:	568.879
Solvation:	-3.26885
Coulombic:	-22.5095

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	380.292
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.66
LogP (Chemaxon):	4.99

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

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Chemical Mix	Source	External ID	Descriptor	Value