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Chemical ID: 7293471

COCCCn1c(nnc1SCC(=O)Nc2ccccc2)c3ccc(cc3)Cl

Chemical ID:

7293471

Name [?]:

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

SMILES [?]:

COCCCn1c(nnc1SCC(=O)Nc2ccccc2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C20H21ClN4O2S/c1-27-13-5-12-25-19(15-8-10-16(21)11-9-15)23-24-20(25)28-14-18(26)22-17-6-3-2-4-7-17/h2-4,6-11H,5,12-14H2,1H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,19,18,20,4,17,21,23,27,24,26,5,3,12,22,25,16,13,7,10,28,15,8,9,6,14,2,11/E:(3,4)(6,7)(8,9)(10,11)/rA:28nCOCCCNCNNCSCCONCCCCCCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁ClN₄O₂S
All Atoms:	49
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8741
Area:	660.214
Solvation:	-4.6312
Coulombic:	-41.9323

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	416.925
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.32
LogP (Chemaxon):	3.7

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