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Chemical ID: 5589093

CC(C(=O)N(C)c1ccccc1)Sc2nnc(n2c3ccccc3)c4ccccc4

Chemical ID:

5589093

Name [?]:

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

SMILES [?]:

CC(C(=O)N(C)c1ccccc1)Sc2nnc(n2c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C24H22N4OS/c1-18(23(29)27(2)20-14-8-4-9-15-20)30-24-26-25-22(19-12-6-3-7-13-19)28(24)21-16-10-5-11-17-21/h3-18H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,6,28,10,22,27,29,9,11,21,23,26,30,8,12,20,24,2,25,7,19,17,3,14,16,15,5,18,4,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:30cCCCONCCCCCCCSCNNCNCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s5;s7;d8;s9;d10;d7s11;s2;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s17;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	13.0055
Area:	634.245
Solvation:	-2.85065
Coulombic:	-32.3461

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	414.524
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.53
LogP (Chemaxon):	5.01

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value