4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione

C7H14N4O4S — CID 102581158

IUPAC4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(C[C@H](O)[C@@H](O)[C@H](O)CO)n[nH]c1=S
InChIInChI=1S/C7H14N4O4S/c8-11-5(9-10-7(11)16)1-3(13)6(15)4(14)2-12/h3-4,6,12-15H,1-2,8H2,(H,10,16)/t3-,4+,6+/m0/s1
InChIKeyJDTODTBUPKDTCS-MRKVFDINSA-N
MW250.28 g/mol
LogP-2.73
Rot. Bonds5

About 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione (PubChem CID 102581158) has the molecular formula C7H14N4O4S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione
PubChem CID102581158
Molecular FormulaC7H14N4O4S
Molecular Weight250.28 g/mol
Exact Mass250.07
IUPAC Name4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(C[C@H](O)[C@@H](O)[C@H](O)CO)n[nH]c1=S
InChIInChI=1S/C7H14N4O4S/c8-11-5(9-10-7(11)16)1-3(13)6(15)4(14)2-12/h3-4,6,12-15H,1-2,8H2,(H,10,16)/t3-,4+,6+/m0/s1
InChIKeyJDTODTBUPKDTCS-MRKVFDINSA-N
XLogP-2.73
TPSA140.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.28
LogP ≤ 5-2.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione
CID 79191820
4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione
CID 15829029
4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione
CID 13210489
4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 138106415
6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione
CID 135457194
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 40567599
(2R,4R)-pentane-1,2,3,4,5-pentol;hydrochloride
CID 158818739
pentane-1,2,3,4,5-pentol;dihydrochloride
CID 175842943
4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione
CID 10998218
4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 23006496
4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione
CID 3688231

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione (CID 102581158) is 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione is Nn1c(C[C@H](O)[C@@H](O)[C@H](O)CO)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JDTODTBUPKDTCS-MRKVFDINSA-N. The full InChI is InChI=1S/C7H14N4O4S/c8-11-5(9-10-7(11)16)1-3(13)6(15)4(14)2-12/h3-4,6,12-15H,1-2,8H2,(H,10,16)/t3-,4+,6+/m0/s1.
What are the key properties of 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 250.28 g/mol, XLogP of -2.73, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102581158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).