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Chemical ID: 7314130

COC(=O)c1ccc(o1)CSc2nnc(n2c3ccccc3)c4ccccc4

Chemical ID:

7314130

Name [?]:

methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate

SMILES [?]:

COC(=O)c1ccc(o1)CSc2nnc(n2c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C21H17N3O3S/c1-26-20(25)18-13-12-17(27-18)14-28-21-23-22-19(15-8-4-2-5-9-15)24(21)16-10-6-3-7-11-16/h2-13H,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,26,20,25,27,19,21,24,28,18,22,7,6,10,23,17,8,5,15,3,12,14,13,16,4,2,9,11/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCOCOCCCCOCSCNNCNCCCCCCCCCCCC/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s15;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₃O₃S
All Atoms:	45
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9745
Area:	612.977
Solvation:	-3.34988
Coulombic:	-43.4344

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	391.444
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.71
LogP (Chemaxon):	3.73

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