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Chemical ID: 3934187

Chemical ID:

3934187

Name [?]:

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(o-tolyl)acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccccc2C)C3CC3

InChi [?]:

InChI=1/C16H20N4OS/c1-3-20-15(12-8-9-12)18-19-16(20)22-10-14(21)17-13-7-5-4-6-11(13)2/h4-7,12H,3,8-10H2,1-2H3,(H,17,21)

InChi Info:

AuxInfo=1/1/N:1,19,2,16,15,17,14,21,22,9,18,20,13,10,4,7,12,5,6,3,11,8/E:(8,9)/rA:22nCCNCNNCSCCONCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s4;s20;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₄OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7892
Area:	538.991
Solvation:	-2.68558
Coulombic:	-32.2668

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	316.422
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.67
LogP (Chemaxon):	2.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value