(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride

C14H25ClN4OS — CID 154905547

IUPAC(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride
SMILESC=CCn1c(SC[C@H](C)CO)nnc1C1CCNCC1.Cl
InChIInChI=1S/C14H24N4OS.ClH/c1-3-8-18-13(12-4-6-15-7-5-12)16-17-14(18)20-10-11(2)9-19;/h3,11-12,15,19H,1,4-10H2,2H3;1H/t11-;/m1./s1
InChIKeyYTHIBUBGBIWDSS-RFVHGSKJSA-N
MW332.90 g/mol
LogP2.07
Rot. Bonds7

About (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride

(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride (PubChem CID 154905547) has the molecular formula C14H25ClN4OS and a molecular weight of 332.90 g/mol. Its IUPAC name is (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride
PubChem CID154905547
Molecular FormulaC14H25ClN4OS
Molecular Weight332.90 g/mol
Exact Mass332.14
IUPAC Name(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride
SMILESC=CCn1c(SC[C@H](C)CO)nnc1C1CCNCC1.Cl
InChIInChI=1S/C14H24N4OS.ClH/c1-3-8-18-13(12-4-6-15-7-5-12)16-17-14(18)20-10-11(2)9-19;/h3,11-12,15,19H,1,4-10H2,2H3;1H/t11-;/m1./s1
InChIKeyYTHIBUBGBIWDSS-RFVHGSKJSA-N
XLogP2.07
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 121498778
(2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126447723
2,5-dimethyl-4-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole;hydrochloride
CID 154905834
(2S)-N-cyclopentyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126438872
4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
CID 126426357
4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906233
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476260
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
CID 154906531
2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 121496231
1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884781
(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide
CID 126449740

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride?
The IUPAC name of (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride (CID 154905547) is (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride?
The canonical SMILES for (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride is C=CCn1c(SC[C@H](C)CO)nnc1C1CCNCC1.Cl.
What is the InChIKey of (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride?
The InChIKey is YTHIBUBGBIWDSS-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H24N4OS.ClH/c1-3-8-18-13(12-4-6-15-7-5-12)16-17-14(18)20-10-11(2)9-19;/h3,11-12,15,19H,1,4-10H2,2H3;1H/t11-;/m1./s1.
What are the key properties of (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride?
(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride has a molecular weight of 332.90 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 154905547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).