3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole

C13H17N3S — CID 25388624

IUPAC3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(S[C@@H](C)c2ccccc2)n[nH]1
InChIInChI=1S/C13H17N3S/c1-9(2)12-14-13(16-15-12)17-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,15,16)/t10-/m0/s1
InChIKeyKHDOSNLSCMBZRL-JTQLQIEISA-N
MW247.37 g/mol
LogP3.78
Rot. Bonds4

About 3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole

3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 25388624) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID25388624
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(S[C@@H](C)c2ccccc2)n[nH]1
InChIInChI=1S/C13H17N3S/c1-9(2)12-14-13(16-15-12)17-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,15,16)/t10-/m0/s1
InChIKeyKHDOSNLSCMBZRL-JTQLQIEISA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
CID 84603154
5-(2-cyclopentylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
CID 24649273
5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 33291063
N-methyl-N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17456548
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 3543616
3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
CID 60558864
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 29380524
3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 167880005
N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 17444709
3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64626731
2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135570365
[(1R)-1-[[(1R)-1-phenylethyl]disulfanyl]ethyl]benzene
CID 12525253

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole (CID 25388624) is 3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(S[C@@H](C)c2ccccc2)n[nH]1.
What is the InChIKey of 3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is KHDOSNLSCMBZRL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3S/c1-9(2)12-14-13(16-15-12)17-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 247.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 25388624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).