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Chemical ID: 7532244

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)CCC(=O)Nc3ccccc3Cl

Chemical ID:

7532244

Name [?]:

N-(2-chlorophenyl)-3-[5-[(4-methoxyphenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-propanamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)CCC(=O)Nc3ccccc3Cl

InChi [?]:

InChI=1/C21H22ClN5O3S/c1-27-18(11-12-19(28)24-17-6-4-3-5-16(17)22)25-26-21(27)31-13-20(29)23-14-7-9-15(30-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,23,29)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,19,28,27,29,26,13,17,14,16,20,21,8,12,15,30,25,3,22,9,6,31,11,24,4,5,2,23,10,18,7/E:(7,8)(9,10)/rA:31nCNCNNCSCCONCCCCCCOCCCCONCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s3;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂ClN₅O₃S
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	12.551
Area:	712.846
Solvation:	-5.27012
Coulombic:	-58.5884

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.08
LogP (Chemaxon):	None

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