(1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol

C16H16N4OS — CID 97218588

IUPAC(1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCc1ccccc1[C@@H](O)CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C16H16N4OS/c1-11-4-2-3-5-13(11)14(21)10-22-16-18-15(19-20-16)12-6-8-17-9-7-12/h2-9,14,21H,10H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyKNQLMFOMURBVNP-AWEZNQCLSA-N
MW312.40 g/mol
LogP3.00
Rot. Bonds5

About (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol

(1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 97218588) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name(1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID97218588
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name(1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCc1ccccc1[C@@H](O)CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C16H16N4OS/c1-11-4-2-3-5-13(11)14(21)10-22-16-18-15(19-20-16)12-6-8-17-9-7-12/h2-9,14,21H,10H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyKNQLMFOMURBVNP-AWEZNQCLSA-N
XLogP3.00
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 2223773
1-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 110885759
3-(2-methylphenyl)-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 90854396
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723801
(2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride
CID 22858328
1-phenylmethoxy-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 47010267
N-benzyl-N-propan-2-yl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4825353
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 9120056
N-[1-(4-methylphenyl)propyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4804887
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4828059
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7723555
(3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol
CID 90059753

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 97218588) is (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol is Cc1ccccc1[C@@H](O)CSc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is KNQLMFOMURBVNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-11-4-2-3-5-13(11)14(21)10-22-16-18-15(19-20-16)12-6-8-17-9-7-12/h2-9,14,21H,10H2,1H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol?
(1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 312.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 97218588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).