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Chemical ID: 4791096

Chemical ID:

4791096

Name [?]:

4-(4-chlorophenyl)-3-(2-furyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazole

SMILES [?]:

Cc1ccccc1CSc2nnc(n2c3ccc(cc3)Cl)c4ccco4

InChi [?]:

InChI=1/C20H16ClN3OS/c1-14-5-2-3-6-15(14)13-26-20-23-22-19(18-7-4-12-25-18)24(20)17-10-8-16(21)9-11-17/h2-12H,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,24,3,6,23,17,19,16,20,25,8,2,7,18,15,22,13,10,21,12,11,14,26,9/E:(8,9)(10,11)/rA:26nCCCCCCCCSCNNCNCCCCCCClCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s13;d22;s23;d24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆ClN₃OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5649
Area:	589.848
Solvation:	-2.18131
Coulombic:	-23.487

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	381.879
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	6.83
LogP (Chemaxon):	5.55

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