3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

C16H21N3O3S — CID 27518149

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2C[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C16H21N3O3S/c1-20-13-6-5-11(8-14(13)21-2)9-15-17-18-16(23)19(15)10-12-4-3-7-22-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,23)/t12-/m0/s1
InChIKeyBFYMYWDRCBSBSZ-LBPRGKRZSA-N
MW335.43 g/mol
LogP2.73
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 27518149) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID27518149
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2C[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C16H21N3O3S/c1-20-13-6-5-11(8-14(13)21-2)9-15-17-18-16(23)19(15)10-12-4-3-7-22-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,23)/t12-/m0/s1
InChIKeyBFYMYWDRCBSBSZ-LBPRGKRZSA-N
XLogP2.73
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17379196
3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7026039
3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40653595
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42345654
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 51391247
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 6621042
3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391125
3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27450760
5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
CID 16677248
N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 27518149) is 3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Cc2n[nH]c(=S)n2C[C@@H]2CCCO2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BFYMYWDRCBSBSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-20-13-6-5-11(8-14(13)21-2)9-15-17-18-16(23)19(15)10-12-4-3-7-22-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,23)/t12-/m0/s1.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 335.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27518149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).