ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4490257

Chemical ID:

4490257

Name [?]:

2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCOc1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)N

InChi [?]:

InChI=1/C18H18N4O2S/c1-2-24-15-10-8-13(9-11-15)17-20-21-18(25-12-16(19)23)22(17)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H2,19,23)

InChi Info:

AuxInfo=1/1/N:1,2,18,17,19,16,20,6,8,5,9,22,7,15,4,23,10,13,25,11,12,14,24,3,21/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCOCCCCCCCNNCNCCCCCCSCCON/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1873
Area:	564.619
Solvation:	-3.92821
Coulombic:	-45.8134

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	354.427
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.35
LogP (Chemaxon):	2.39

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