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Chemical ID: 5296202

CCN(CC)C(=O)CSc1nnc(n1c2ccc(cc2)OCC)c3ccc(cc3)C

Chemical ID:

5296202

Name [?]:

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

SMILES [?]:

CCN(CC)C(=O)CSc1nnc(n1c2ccc(cc2)OCC)c3ccc(cc3)C

InChi [?]:

InChI=1/C23H28N4O2S/c1-5-26(6-2)21(28)16-30-23-25-24-22(18-10-8-17(4)9-11-18)27(23)19-12-14-20(15-13-19)29-7-3/h8-15H,5-7,16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,23,30,2,4,22,26,28,25,29,16,20,17,19,8,27,24,15,18,6,13,10,12,11,3,14,7,21,9/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:30nCCNCCCOCSCNNCNCCCCCCOCCCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s13;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0589
Area:	675.046
Solvation:	-3.81729
Coulombic:	-37.2258

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.56
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.29
LogP (Chemaxon):	4.04

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