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Chemical ID: 4837219

Chemical ID:

4837219

Name [?]:

4-(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)phenol

SMILES [?]:

c1ccc(cc1)n2c(nnc2S)c3ccc(cc3)O

InChi [?]:

InChI=1/C14H11N3OS/c18-12-8-6-10(7-9-12)13-15-16-14(19)17(13)11-4-2-1-3-5-11/h1-9,18H,(H,16,19)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,14,18,15,17,13,4,16,8,11,9,10,7,19,12/E:(2,3)(4,5)(6,7)(8,9)/rA:19nCCCCCCNCNNCSCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s8;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₃OS
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.58315
Area:	437.282
Solvation:	-2.34891
Coulombic:	-31.4974

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	269.323
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	4.85
LogP (Chemaxon):	3.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value