4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C10H12N4OS — CID 45356682

IUPAC4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCc2ccc(O)cc2)n[nH]c1=S
InChIInChI=1S/C10H12N4OS/c11-14-9(12-13-10(14)16)6-3-7-1-4-8(15)5-2-7/h1-2,4-5,15H,3,6,11H2,(H,13,16)
InChIKeyDBOKFTZEJDNUBJ-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.15
Rot. Bonds3

About 4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 45356682) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID45356682
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCc2ccc(O)cc2)n[nH]c1=S
InChIInChI=1S/C10H12N4OS/c11-14-9(12-13-10(14)16)6-3-7-1-4-8(15)5-2-7/h1-2,4-5,15H,3,6,11H2,(H,13,16)
InChIKeyDBOKFTZEJDNUBJ-UHFFFAOYSA-N
XLogP1.15
TPSA79.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 135704458
4-amino-5-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 823320
1-(4-(4-Hydroxyphenyl)butan-2-ylidene)thiosemicarbazide
CID 6339441
4-amino-6-(4-hydroxybenzyl)-3-sulfanyl-1,2,4-triazin-5(4H)-one
CID 821693
3-cyclohexyl-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860805
4-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135501988
6-(4-Amino-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 4091564
[(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea
CID 118729934
4-amino-3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 29070737
3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 2797305
(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)(phenyl)methanol
CID 2973704
[(E)-4-(4-hydroxyphenyl)butan-2-ylideneamino]thiourea
CID 5369940

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 45356682) is 4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is Nn1c(CCc2ccc(O)cc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DBOKFTZEJDNUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c11-14-9(12-13-10(14)16)6-3-7-1-4-8(15)5-2-7/h1-2,4-5,15H,3,6,11H2,(H,13,16).
What are the key properties of 4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 236.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 45356682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).