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Chemical ID: 5435907

Cn1c(nnc1SCC(=O)c2ccc(cc2)OC)CCC(=O)Nc3ccccc3Cl

Chemical ID:

5435907

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)c2ccc(cc2)OC)CCC(=O)Nc3ccccc3Cl

InChi [?]:

InChI=1/C21H21ClN4O3S/c1-26-19(11-12-20(28)23-17-6-4-3-5-16(17)22)24-25-21(26)30-13-18(27)14-7-9-15(29-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,18,27,26,28,25,12,16,13,15,19,20,8,11,14,29,24,9,3,21,6,30,23,4,5,2,10,22,17,7/E:(7,8)(9,10)/rA:30nCNCNNCSCCOCCCCCCOCCCCONCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s3;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁ClN₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1209
Area:	695.055
Solvation:	-5.25547
Coulombic:	-46.9356

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	444.935
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.66
LogP (Chemaxon):	2.22

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