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Chemical ID: 6496919

Chemical ID:

6496919

Name [?]:

4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]norbornan-2-one

SMILES [?]:

CC1(C2CCC1(C(C2=O)Sc3nncn3C)C)C

InChi [?]:

InChI=1/C13H19N3OS/c1-12(2)8-5-6-13(12,3)10(9(8)17)18-11-15-14-7-16(11)4/h7-8,10H,5-6H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,18,17,16,4,5,14,3,8,7,11,2,6,13,12,15,9,10/E:(1,2)/rA:18cCCCCCCCCOSCNNCNCCC/rB:s1;s2;s3;s4;s2s5;s6;s3s7;d8;s7;s10;d11;s12;d13;s11s14;s15;s6;s2;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉N₃OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	3

ZAP Information [?]

Total:	7.52063
Area:	418.695
Solvation:	-2.94675
Coulombic:	-18.6856

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	265.376
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.45
LogP (Chemaxon):	2.48

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value