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Chemical ID: 3847663

CC(C(=O)Nc1ccccc1)Sc2nnc(n2Cc3ccccc3)c4cccnc4

Chemical ID:

3847663

Name [?]:

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

SMILES [?]:

CC(C(=O)Nc1ccccc1)Sc2nnc(n2Cc3ccccc3)c4cccnc4

InChi [?]:

InChI=1/C23H21N5OS/c1-17(22(29)25-20-12-6-3-7-13-20)30-23-27-26-21(19-11-8-14-24-15-19)28(23)16-18-9-4-2-5-10-18/h2-15,17H,16H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,22,9,21,23,8,10,27,20,24,26,7,11,28,30,18,2,19,25,6,16,3,13,29,5,15,14,17,4,12/E:(4,5)(6,7)(9,10)(12,13)/rA:30cCCCONCCCCCCSCNNCNCCCCCCCCCCCNC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2;s12;d13;s14;d15;s13s16;s17;s18;s19;d20;s21;d22;d19s23;s16;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₅OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3836
Area:	634.75
Solvation:	-3.4852
Coulombic:	-40.1372

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	415.512
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.28
LogP (Chemaxon):	4.3

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