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Chemical ID: 6473107

Chemical ID:

6473107

Name [?]:

4-(3,4-dimethylphenoxy)-2-methylsulfanyl-6-(1,2,4-triazol-1-yl)pyrimidine

SMILES [?]:

Cc1ccc(cc1C)Oc2cc(nc(n2)SC)n3cncn3

InChi [?]:

InChI=1/C15H15N5OS/c1-10-4-5-12(6-11(10)2)21-14-7-13(18-15(19-14)22-3)20-9-16-8-17-20/h4-9H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,17,3,4,6,11,21,19,2,7,5,12,10,14,20,22,13,15,18,9,16/rA:22nCCCCCCCCOCCCNCNSCNCNCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s12;d13;d10s14;s14;s16;s12;s18;d19;s20;s18d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅N₅OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0653
Area:	491.59
Solvation:	-2.22444
Coulombic:	-31.4389

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	313.379
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.65
LogP (Chemaxon):	4.15

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