ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3893466

Chemical ID:

3893466

Name [?]:

2-[[4-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

SMILES [?]:

COc1cccc(c1)n2c(nnc2SCC(=O)O)c3ccccc3

InChi [?]:

InChI=1/C17H15N3O3S/c1-23-14-9-5-8-13(10-14)20-16(12-6-3-2-4-7-12)18-19-17(20)24-11-15(21)22/h2-10H,11H2,1H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,5,20,24,6,4,8,15,19,7,3,16,10,13,11,12,9,17,18,2,14/E:(3,4)(6,7)(21,22)/rA:24nCOCCCCCCNCNNCSCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s10;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₃O₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.47444
Area:	535.525
Solvation:	-3.91367
Coulombic:	-47.0831

Bond Count [?]

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

Chemical Properties

Molecular Weight:	341.385
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.66
LogP (Chemaxon):	2.91

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value