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Chemical ID: 7318266

CCNC(=O)NC(=O)CSc1nnc(n1Cc2ccco2)COc3ccc(cc3)Cl

Chemical ID:

7318266

Name [?]:

2-[[5-[(4-chlorophenoxy)methyl]-4-(2-furylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide

SMILES [?]:

CCNC(=O)NC(=O)CSc1nnc(n1Cc2ccco2)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C19H20ClN5O4S/c1-2-21-18(27)22-17(26)12-30-19-24-23-16(25(19)10-15-4-3-9-28-15)11-29-14-7-5-13(20)6-8-14/h3-9H,2,10-12H2,1H3,(H2,21,22,26,27)

InChi Info:

AuxInfo=1/1/N:1,2,19,18,26,28,25,29,20,16,22,9,27,24,17,14,7,4,11,30,3,6,13,12,15,8,5,21,23,10/E:(5,6)(7,8)/rA:30nCCNCONCOCSCNNCNCCCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;s17s20;s14;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀ClN₅O₄S
All Atoms:	50
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.59427
Area:	682.404
Solvation:	-7.46584
Coulombic:	-66.4706

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	449.912
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.19
LogP (Chemaxon):	1.94

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