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Chemical ID: 6446582

Chemical ID:

6446582

Name [?]:

4-isobutyl-3-phenyl-5-(p-tolylmethylsulfanyl)-1,2,4-triazole

SMILES [?]:

Cc1ccc(cc1)CSc2nnc(n2CC(C)C)c3ccccc3

InChi [?]:

InChI=1/C20H23N3S/c1-15(2)13-23-19(18-7-5-4-6-8-18)21-22-20(23)24-14-17-11-9-16(3)10-12-17/h4-12,15H,13-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:17,18,1,22,21,23,20,24,3,7,4,6,15,8,16,2,5,19,13,10,12,11,14,9/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCSCNNCNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;s16;s13;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5689
Area:	562.298
Solvation:	-1.48859
Coulombic:	-17.1169

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	337.483
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	7.02
LogP (Chemaxon):	5.89

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