4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione

C14H19N3OS — CID 40610068

IUPAC4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCC[C@@H](C)c1ccc(-n2c(COC)n[nH]c2=S)cc1
InChIInChI=1S/C14H19N3OS/c1-4-10(2)11-5-7-12(8-6-11)17-13(9-18-3)15-16-14(17)19/h5-8,10H,4,9H2,1-3H3,(H,16,19)/t10-/m1/s1
InChIKeyUODTYVGSIIOAEL-SNVBAGLBSA-N
MW277.39 g/mol
LogP3.59
Rot. Bonds5

About 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione

4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 40610068) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID40610068
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCC[C@@H](C)c1ccc(-n2c(COC)n[nH]c2=S)cc1
InChIInChI=1S/C14H19N3OS/c1-4-10(2)11-5-7-12(8-6-11)17-13(9-18-3)15-16-14(17)19/h5-8,10H,4,9H2,1-3H3,(H,16,19)/t10-/m1/s1
InChIKeyUODTYVGSIIOAEL-SNVBAGLBSA-N
XLogP3.59
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 17370733
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 66243245
1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 17370732
3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10642335
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951891
3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 2114005
3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3994273
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3632391
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione (CID 40610068) is 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione is CC[C@@H](C)c1ccc(-n2c(COC)n[nH]c2=S)cc1.
What is the InChIKey of 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UODTYVGSIIOAEL-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-10(2)11-5-7-12(8-6-11)17-13(9-18-3)15-16-14(17)19/h5-8,10H,4,9H2,1-3H3,(H,16,19)/t10-/m1/s1.
What are the key properties of 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40610068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).