3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

C16H19Cl2N3O2S — CID 40653595

IUPAC3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCCOc2ccc(Cl)cc2Cl)n1C[C@H]1CCCO1
InChIInChI=1S/C16H19Cl2N3O2S/c17-11-5-6-14(13(18)9-11)23-8-2-4-15-19-20-16(24)21(15)10-12-3-1-7-22-12/h5-6,9,12H,1-4,7-8,10H2,(H,20,24)/t12-/m1/s1
InChIKeyVVBFDBCSPARWRW-GFCCVEGCSA-N
MW388.32 g/mol
LogP4.44
Rot. Bonds7

About 3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 40653595) has the molecular formula C16H19Cl2N3O2S and a molecular weight of 388.32 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID40653595
Molecular FormulaC16H19Cl2N3O2S
Molecular Weight388.32 g/mol
Exact Mass387.06
IUPAC Name3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCCOc2ccc(Cl)cc2Cl)n1C[C@H]1CCCO1
InChIInChI=1S/C16H19Cl2N3O2S/c17-11-5-6-14(13(18)9-11)23-8-2-4-15-19-20-16(24)21(15)10-12-3-1-7-22-12/h5-6,9,12H,1-4,7-8,10H2,(H,20,24)/t12-/m1/s1
InChIKeyVVBFDBCSPARWRW-GFCCVEGCSA-N
XLogP4.44
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3163487
3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17379196
3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27518149
4-(2,4-dichlorophenoxy)-N-ethyl-N-(oxolan-2-ylmethyl)butanamide
CID 60568779
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7470120
3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7026039
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
4-(2,4-dichlorophenoxy)-N-[2-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 17170185
2-[5-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65164179
3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17285058

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 40653595) is 3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CCCOc2ccc(Cl)cc2Cl)n1C[C@H]1CCCO1.
What is the InChIKey of 3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VVBFDBCSPARWRW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19Cl2N3O2S/c17-11-5-6-14(13(18)9-11)23-8-2-4-15-19-20-16(24)21(15)10-12-3-1-7-22-12/h5-6,9,12H,1-4,7-8,10H2,(H,20,24)/t12-/m1/s1.
What are the key properties of 3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 388.32 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40653595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).