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Chemical ID: 7254059

COC(=O)C1CCN(CC1)C(=O)CSc2nnc(n2CC=C)c3ccncc3

Chemical ID:

7254059

Name [?]:

methyl 1-[2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

SMILES [?]:

COC(=O)C1CCN(CC1)C(=O)CSc2nnc(n2CC=C)c3ccncc3

InChi [?]:

InChI=1/C19H23N5O3S/c1-3-10-24-17(14-4-8-20-9-5-14)21-22-19(24)28-13-16(25)23-11-6-15(7-12-23)18(26)27-2/h3-5,8-9,15H,1,6-7,10-13H2,2H3

InChi Info:

AuxInfo=1/0/N:22,1,21,24,28,6,10,25,27,20,7,9,13,23,5,11,18,3,15,26,17,16,8,19,12,4,2,14/E:(4,5)(6,7)(8,9)(11,12)/rA:28nCOCOCCCNCCCOCSCNNCNCCCCCCNCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s8;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₅O₃S
All Atoms:	51
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1981
Area:	632.239
Solvation:	-4.6079
Coulombic:	-51.1617

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	401.484
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.71
LogP (Chemaxon):	0.9

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

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Chemical Mix	Source	External ID	Descriptor	Value