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Chemical ID: 3842958

Chemical ID:

3842958

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)NC(=O)CSc2nnc(n2C)c3ccccc3Br

InChi [?]:

InChI=1/C18H17BrN4OS/c1-12-7-9-13(10-8-12)20-16(24)11-25-18-22-21-17(23(18)2)14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,18,21,22,20,23,3,7,4,6,11,2,5,19,24,9,16,13,25,8,15,14,17,10,12/E:(7,8)(9,10)/rA:25nCCCCCCCNCOCSCNNCNCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇BrN₄OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5543
Area:	580.709
Solvation:	-2.96341
Coulombic:	-33.9486

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	417.324
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.77
LogP (Chemaxon):	4.56

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