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Chemical ID: 3849334

Chemical ID:

3849334

Name [?]:

N-(2,6-dimethylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1cccc(c1NC(=O)CSc2nnc(n2CCCOC)C)C

InChi [?]:

InChI=1/C17H24N4O2S/c1-12-7-5-8-13(2)16(12)18-15(22)11-24-17-20-19-14(3)21(17)9-6-10-23-4/h5,7-8H,6,9-11H2,1-4H3,(H,18,22)

InChi Info:

AuxInfo=1/1/N:1,24,23,22,4,19,3,5,18,20,11,2,6,16,9,7,13,8,15,14,17,10,21,12/E:(1,2)(7,8)(12,13)/rA:24nCCCCCCCNCOCSCNNCNCCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s21;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₄N₄O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.99874
Area:	588.901
Solvation:	-4.72378
Coulombic:	-38.3125

Bond Count [?]

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

Chemical Properties

Molecular Weight:	348.464
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.43
LogP (Chemaxon):	0.81

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