3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C14H20N3O2PS3 — CID 10810379

IUPAC3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOP(=S)(OCC)SCc1n[nH]c(=S)n1-c1ccccc1C
InChIInChI=1S/C14H20N3O2PS3/c1-4-18-20(22,19-5-2)23-10-13-15-16-14(21)17(13)12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3,(H,16,21)
InChIKeyNWYOZLFOIVJIBK-UHFFFAOYSA-N
MW389.51 g/mol
LogP4.77
Rot. Bonds8

About 3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 10810379) has the molecular formula C14H20N3O2PS3 and a molecular weight of 389.51 g/mol. Its IUPAC name is 3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID10810379
Molecular FormulaC14H20N3O2PS3
Molecular Weight389.51 g/mol
Exact Mass389.05
IUPAC Name3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOP(=S)(OCC)SCc1n[nH]c(=S)n1-c1ccccc1C
InChIInChI=1S/C14H20N3O2PS3/c1-4-18-20(22,19-5-2)23-10-13-15-16-14(21)17(13)12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3,(H,16,21)
InChIKeyNWYOZLFOIVJIBK-UHFFFAOYSA-N
XLogP4.77
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10642335
4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
CID 4072251
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 969943
1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one
CID 10337887
4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 18524371
4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 17372455
3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10786154
4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 17375230
4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114257660
4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 4776325
3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 131181901
3-benzyl-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 72712305

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 10810379) is 3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is CCOP(=S)(OCC)SCc1n[nH]c(=S)n1-c1ccccc1C.
What is the InChIKey of 3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NWYOZLFOIVJIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O2PS3/c1-4-18-20(22,19-5-2)23-10-13-15-16-14(21)17(13)12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3,(H,16,21).
What are the key properties of 3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 389.51 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10810379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).