ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7313218

Chemical ID:

7313218

Name [?]:

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-acetamide

SMILES [?]:

CCCNC(=O)CSc1nc(n(n1)c2ccccc2)C3CC3

InChi [?]:

InChI=1/C16H20N4OS/c1-2-10-17-14(21)11-22-16-18-15(12-8-9-12)20(19-16)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,17,21)

InChi Info:

AuxInfo=1/1/N:1,2,17,16,18,15,19,21,22,3,7,20,14,5,11,9,4,10,13,12,6,8/E:(4,5)(6,7)(8,9)/rA:22nCCCNCOCSCNCNNCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s11;s20;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₄OS
All Atoms:	42
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2181
Area:	552.663
Solvation:	-2.59846
Coulombic:	-34.3234

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	316.422
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.5
LogP (Chemaxon):	2.91

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