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Chemical ID: 5560012

CCc1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccncc4

Chemical ID:

5560012

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccncc4

InChi [?]:

InChI=1/C24H23N5OS/c1-2-18-8-10-21(11-9-18)26-22(30)17-31-24-28-27-23(20-12-14-25-15-13-20)29(24)16-19-6-4-3-5-7-19/h3-15H,2,16-17H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,23,22,24,21,25,4,8,5,7,27,31,28,30,19,12,3,20,26,6,10,17,14,29,9,16,15,18,11,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31nCCCCCCCCNCOCSCNNCNCCCCCCCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;d21;s22;d23;d20s24;s17;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₅OS
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8305
Area:	667.475
Solvation:	-3.85643
Coulombic:	-39.0326

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	429.539
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.89
LogP (Chemaxon):	4.62

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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