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Chemical ID: 5304040

COc1ccc(cc1Cl)NC(=O)CSc2nnc(n2CC=C)COc3ccccc3

Chemical ID:

5304040

Name [?]:

2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxy-phenyl)-acetamide

SMILES [?]:

COc1ccc(cc1Cl)NC(=O)CSc2nnc(n2CC=C)COc3ccccc3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:22,1,21,28,27,29,26,30,5,4,20,7,23,13,6,25,8,3,18,11,15,9,10,17,16,19,12,2,24,14/E:(5,6)(7,8)/rA:30nCOCCCCCCClNCOCSCNNCNCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.6016
Area:	692.184
Solvation:	-5.70298
Coulombic:	-49.3593

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	444.935
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.36
LogP (Chemaxon):	3.8

Name Annotations

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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