(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

C8H15N3O3S — CID 40553895

IUPAC(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCn1cnnc1SC[C@H](O)COCCO
InChIInChI=1S/C8H15N3O3S/c1-11-6-9-10-8(11)15-5-7(13)4-14-3-2-12/h6-7,12-13H,2-5H2,1H3/t7-/m1/s1
InChIKeyVVNPDCPDPVSCOE-SSDOTTSWSA-N
MW233.29 g/mol
LogP-0.72
Rot. Bonds7

About (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 40553895) has the molecular formula C8H15N3O3S and a molecular weight of 233.29 g/mol. Its IUPAC name is (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID40553895
Molecular FormulaC8H15N3O3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCn1cnnc1SC[C@H](O)COCCO
InChIInChI=1S/C8H15N3O3S/c1-11-6-9-10-8(11)15-5-7(13)4-14-3-2-12/h6-7,12-13H,2-5H2,1H3/t7-/m1/s1
InChIKeyVVNPDCPDPVSCOE-SSDOTTSWSA-N
XLogP-0.72
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol with MolForge

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Related Compounds

1-butoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264068
(2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol
CID 40613083
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
1-(3-methoxyphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 127243853
methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75505454
2-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]acetonitrile
CID 75858613
4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one
CID 51223278
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
1-butoxy-3-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 107264437
1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 62266642
2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 43530547

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 40553895) is (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is Cn1cnnc1SC[C@H](O)COCCO.
What is the InChIKey of (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is VVNPDCPDPVSCOE-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15N3O3S/c1-11-6-9-10-8(11)15-5-7(13)4-14-3-2-12/h6-7,12-13H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 233.29 g/mol, XLogP of -0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 40553895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).