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Chemical ID: 4389929

Chemical ID:

4389929

Name [?]:

methyl 2-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES [?]:

COC(=O)CSc1nnc(n1Cc2ccccc2)c3ccncc3

InChi [?]:

InChI=1/C17H16N4O2S/c1-23-15(22)12-24-17-20-19-16(14-7-9-18-10-8-14)21(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,18,20,24,21,23,12,5,13,19,3,10,7,22,9,8,11,4,2,6/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCOCOCSCNNCNCCCCCCCCCCNCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s11;s12;s13;d14;s15;d16;d13s17;s10;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₄O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.92834
Area:	538.556
Solvation:	-3.53556
Coulombic:	-36.0685

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	340.401
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.95
LogP (Chemaxon):	2.25

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