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Chemical ID: 5304190

Chemical ID:

5304190

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)NC(=O)CSc2nnc(n2C)c3ccccc3

InChi [?]:

InChI=1/C18H18N4OS/c1-13-8-10-15(11-9-13)19-16(23)12-24-18-21-20-17(22(18)2)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,18,22,21,23,20,24,3,7,4,6,11,2,19,5,9,16,13,8,15,14,17,10,12/E:(4,5)(6,7)(8,9)(10,11)/rA:24nCCCCCCCNCOCSCNNCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0547
Area:	556.916
Solvation:	-2.86815
Coulombic:	-34.3118

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	338.428
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.97
LogP (Chemaxon):	3.76

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