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Chemical ID: 4791140

Cc1ccccc1CSc2nnc(n2c3ccc(cc3)Cl)c4cccc(c4)OC

Chemical ID:

4791140

Name [?]:

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

SMILES [?]:

Cc1ccccc1CSc2nnc(n2c3ccc(cc3)Cl)c4cccc(c4)OC

InChi [?]:

InChI=1/C23H20ClN3OS/c1-16-6-3-4-7-18(16)15-29-23-26-25-22(17-8-5-9-21(14-17)28-2)27(23)20-12-10-19(24)11-13-20/h3-14H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,4,5,24,3,6,23,25,17,19,16,20,27,8,2,22,7,18,15,26,13,10,21,12,11,14,28,9/E:(10,11)(12,13)/rA:29nCCCCCCCCSCNNCNCCCCCCClCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀ClN₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0782
Area:	638.617
Solvation:	-2.88727
Coulombic:	-23.7001

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	421.943
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	8.04
LogP (Chemaxon):	6.35

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

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

Chemical Mix	Source	External ID	Descriptor	Value