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Chemical ID: 6192671

Chemical ID:

6192671

Name [?]:

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

SMILES [?]:

Cc1nnc(n1c2ccccc2)SCC(=O)Nc3ccc(cc3)OC

InChi [?]:

InChI=1/C18H18N4O2S/c1-13-20-21-18(22(13)15-6-4-3-5-7-15)25-12-17(23)19-14-8-10-16(24-2)11-9-14/h3-11H,12H2,1-2H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,25,10,9,11,8,12,19,23,20,22,14,2,18,7,21,15,5,17,3,4,6,16,24,13/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCNNCNCCCCCCSCCONCCCCCCOC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1133
Area:	572.161
Solvation:	-4.19071
Coulombic:	-38.8754

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	354.427
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.29
LogP (Chemaxon):	2.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value