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Chemical ID: 7215646

Chemical ID:

7215646

Name [?]:

N-allyl-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1cc(nn1C)c2nnc(n2CC(C)C)SCC(=O)NCC=C

InChi [?]:

InChI=1/C16H24N6OS/c1-6-7-17-14(23)10-24-16-19-18-15(22(16)9-11(2)3)13-8-12(4)21(5)20-13/h6,8,11H,1,7,9-10H2,2-5H3,(H,17,23)

InChi Info:

AuxInfo=1/1/N:24,15,16,1,7,23,22,3,13,18,14,2,4,19,8,11,21,9,10,5,6,12,20,17/E:(2,3)/rA:24nCCCCNNCCNNCNCCCCSCCONCCC/rB:s1;d2;s3;d4;s2s5;s6;s4;d8;s9;d10;s8s11;s12;s13;s14;s14;s11;s17;s18;d19;s19;s21;s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄N₆OS
All Atoms:	48
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5204
Area:	584.723
Solvation:	-3.0977
Coulombic:	-39.0744

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	348.468
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.39
LogP (Chemaxon):	1.78

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