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Chemical ID: 5311306

Chemical ID:

5311306

Name [?]:

3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazole

SMILES [?]:

COc1ccc(cc1)Cc2[nH]c(nn2)SCc3ccc(cc3)Cl

InChi [?]:

InChI=1/C17H16ClN3OS/c1-22-15-8-4-12(5-9-15)10-16-19-17(21-20-16)23-11-13-2-6-14(18)7-3-13/h2-9H,10-11H2,1H3,(H,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,18,22,5,7,19,21,4,8,9,16,6,17,20,3,10,12,23,11,14,13,2,15/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCOCCCCCCCCNCNNSCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;d10s13;s12;s15;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆ClN₃OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0321
Area:	570.754
Solvation:	-3.23674
Coulombic:	-25.9052

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	345.847
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	5.55
LogP (Chemaxon):	4.06

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