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

C12H16N3O2PS3 — CID 10642335

IUPAC3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOP(=S)(OC)SCc1n[nH]c(=S)n1-c1ccc(C)cc1
InChIInChI=1S/C12H16N3O2PS3/c1-9-4-6-10(7-5-9)15-11(13-14-12(15)19)8-21-18(20,16-2)17-3/h4-7H,8H2,1-3H3,(H,14,19)
InChIKeyDKADRPBDDDOQKL-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.99
Rot. Bonds6

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

3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 10642335) has the molecular formula C12H16N3O2PS3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID10642335
Molecular FormulaC12H16N3O2PS3
Molecular Weight361.45 g/mol
Exact Mass361.01
IUPAC Name3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOP(=S)(OC)SCc1n[nH]c(=S)n1-c1ccc(C)cc1
InChIInChI=1S/C12H16N3O2PS3/c1-9-4-6-10(7-5-9)15-11(13-14-12(15)19)8-21-18(20,16-2)17-3/h4-7H,8H2,1-3H3,(H,14,19)
InChIKeyDKADRPBDDDOQKL-UHFFFAOYSA-N
XLogP3.99
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.99
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'}

Analyze 3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10810379
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 791037
4-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 11460397
3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 14448176
4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 17375230
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3632391
4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
CID 40610068
2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
CID 15921910
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 17370733
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3730040

Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 10642335) is 3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is COP(=S)(OC)SCc1n[nH]c(=S)n1-c1ccc(C)cc1.
What is the InChIKey of 3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DKADRPBDDDOQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3O2PS3/c1-9-4-6-10(7-5-9)15-11(13-14-12(15)19)8-21-18(20,16-2)17-3/h4-7H,8H2,1-3H3,(H,14,19).
What are the key properties of 3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 361.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10642335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).