(2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride

C11H15ClN4S — CID 22858328

IUPAC(2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride
SMILESC[C@@H](N)CSc1n[nH]c(-c2ccccc2)n1.Cl
InChIInChI=1S/C11H14N4S.ClH/c1-8(12)7-16-11-13-10(14-15-11)9-5-3-2-4-6-9;/h2-6,8H,7,12H2,1H3,(H,13,14,15);1H/t8-;/m1./s1
InChIKeyAFVQKMSTLYRTLG-DDWIOCJRSA-N
MW270.79 g/mol
LogP2.33
Rot. Bonds4

About (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride

(2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride (PubChem CID 22858328) has the molecular formula C11H15ClN4S and a molecular weight of 270.79 g/mol. Its IUPAC name is (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride
PubChem CID22858328
Molecular FormulaC11H15ClN4S
Molecular Weight270.79 g/mol
Exact Mass270.07
IUPAC Name(2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride
SMILESC[C@@H](N)CSc1n[nH]c(-c2ccccc2)n1.Cl
InChIInChI=1S/C11H14N4S.ClH/c1-8(12)7-16-11-13-10(14-15-11)9-5-3-2-4-6-9;/h2-6,8H,7,12H2,1H3,(H,13,14,15);1H/t8-;/m1./s1
InChIKeyAFVQKMSTLYRTLG-DDWIOCJRSA-N
XLogP2.33
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride with MolForge

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Related Compounds

5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
CID 834033
1-phenylmethoxy-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 47010267
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole
CID 2748790
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate
CID 139081051
(2R)-1-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-amine;hydrochloride
CID 67771453
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
N-(2-methylpropylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4045344
(1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 97218588
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate
CID 8570389
(2R)-N-ethyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
CID 8848686

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride?
The IUPAC name of (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride (CID 22858328) is (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride.
What is the SMILES notation for (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride?
The canonical SMILES for (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride is C[C@@H](N)CSc1n[nH]c(-c2ccccc2)n1.Cl.
What is the InChIKey of (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride?
The InChIKey is AFVQKMSTLYRTLG-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H14N4S.ClH/c1-8(12)7-16-11-13-10(14-15-11)9-5-3-2-4-6-9;/h2-6,8H,7,12H2,1H3,(H,13,14,15);1H/t8-;/m1./s1.
What are the key properties of (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride?
(2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride has a molecular weight of 270.79 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 22858328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).