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Chemical ID: 4096152

CC(c1ccccc1)NC(=O)CSc2nnc(n2c3ccccc3)c4ccco4

Chemical ID:

4096152

Name [?]:

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

SMILES [?]:

CC(c1ccccc1)NC(=O)CSc2nnc(n2c3ccccc3)c4ccco4

InChi [?]:

InChI=1/C22H20N4O2S/c1-16(17-9-4-2-5-10-17)23-20(27)15-29-22-25-24-21(19-13-8-14-28-19)26(22)18-11-6-3-7-12-18/h2-14,16H,15H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,6,22,5,7,21,23,27,4,8,20,24,26,28,12,2,3,19,25,10,17,14,9,16,15,18,11,29,13/E:(4,5)(6,7)(9,10)(11,12)/rA:29cCCCCCCCCNCOCSCNNCNCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s17;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2175
Area:	634.964
Solvation:	-3.65655
Coulombic:	-43.1231

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	404.486
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.47
LogP (Chemaxon):	3.69

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