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Chemical ID: 7290068

Chemical ID:

7290068

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)OC)C3CC3

InChi [?]:

InChI=1/C15H17ClN4O2S/c1-20-14(9-3-4-9)18-19-15(20)23-8-13(21)17-10-5-6-12(22-2)11(16)7-10/h5-7,9H,3-4,8H2,1-2H3,(H,17,21)

InChi Info:

AuxInfo=1/1/N:1,20,22,23,13,14,17,8,21,12,16,15,9,3,6,18,11,4,5,2,10,19,7/E:(3,4)/rA:23nCNCNNCSCCONCCCCCCClOCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s3;s21;s21s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇ClN₄O₂S
All Atoms:	40
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.85394
Area:	565.175
Solvation:	-4.27545
Coulombic:	-38.3718

Bond Count [?]

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

Chemical Properties

Molecular Weight:	352.84
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.56
LogP (Chemaxon):	2.24

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