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Chemical ID: 7405387

COc1cccc(c1)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl

Chemical ID:

7405387

Name [?]:

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

SMILES [?]:

COc1cccc(c1)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:21,1,20,5,6,4,26,28,25,29,19,8,22,12,27,7,24,3,17,10,14,30,9,16,15,18,11,2,23,13/E:(7,8)(9,10)/rA:30nCOCCCCCCNCOCSCNNCNCCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁ClN₄O₃S
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7437
Area:	696.393
Solvation:	-5.66616
Coulombic:	-49.0468

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

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

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Chemical Mix	Source	External ID	Descriptor	Value