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Chemical ID: 3848290

Chemical ID:

3848290

Name [?]:

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

SMILES [?]:

COC(=O)CSc1nnc(n1Cc2ccccc2)c3ccc(cc3)O

InChi [?]:

InChI=1/C18H17N3O3S/c1-24-16(23)12-25-18-20-19-17(14-7-9-15(22)10-8-14)21(18)11-13-5-3-2-4-6-13/h2-10,22H,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,18,20,24,21,23,12,5,13,19,22,3,10,7,9,8,11,25,4,2,6/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCOCOCSCNNCNCCCCCCCCCCCCCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s11;s12;s13;d14;s15;d16;d13s17;s10;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₃O₃S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.109
Area:	557.06
Solvation:	-3.8175
Coulombic:	-48.4624

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	355.412
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.8
LogP (Chemaxon):	3.28

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