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Chemical ID: 6183298

COc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)CNC(=O)c4ccco4

Chemical ID:

6183298

Name [?]:

N-[[5-[(4-methoxyphenyl)carbamoylmethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

SMILES [?]:

COc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)CNC(=O)c4ccco4

InChi [?]:

InChI=1/C23H21N5O4S/c1-31-18-11-9-16(10-12-18)25-21(29)15-33-23-27-26-20(28(23)17-6-3-2-4-7-17)14-24-22(30)19-8-5-13-32-19/h2-13H,14-15H2,1H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,31,20,24,30,5,7,4,8,32,25,12,6,19,3,29,17,10,27,14,26,9,16,15,18,11,28,2,33,13/E:(3,4)(6,7)(9,10)(11,12)/rA:33nCOCCCCCCNCOCSCNNCNCCCCCCCNCOCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;d27;s27;d29;s30;d31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3198
Area:	719.768
Solvation:	-5.67445
Coulombic:	-69.5584

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	463.51
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.88
LogP (Chemaxon):	2.05

Name Annotations

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

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