2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

C18H18N6S2 — CID 9322014

IUPAC2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCN(Cc1cnn(-c2ccccc2)c1)Cn1[nH]c(-c2cccs2)nc1=S
InChIInChI=1S/C18H18N6S2/c1-22(11-14-10-19-23(12-14)15-6-3-2-4-7-15)13-24-18(25)20-17(21-24)16-8-5-9-26-16/h2-10,12H,11,13H2,1H3,(H,20,21,25)
InChIKeyVMYDJFZTUMLUTO-UHFFFAOYSA-N
MW382.52 g/mol
LogP3.94
Rot. Bonds6

About 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 9322014) has the molecular formula C18H18N6S2 and a molecular weight of 382.52 g/mol. Its IUPAC name is 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID9322014
Molecular FormulaC18H18N6S2
Molecular Weight382.52 g/mol
Exact Mass382.10
IUPAC Name2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCN(Cc1cnn(-c2ccccc2)c1)Cn1[nH]c(-c2cccs2)nc1=S
InChIInChI=1S/C18H18N6S2/c1-22(11-14-10-19-23(12-14)15-6-3-2-4-7-15)13-24-18(25)20-17(21-24)16-8-5-9-26-16/h2-10,12H,11,13H2,1H3,(H,20,21,25)
InChIKeyVMYDJFZTUMLUTO-UHFFFAOYSA-N
XLogP3.94
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4845709
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 35946259
2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4847677
1-[1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 28955690
1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
CID 31388003
N-[[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55760063
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 8962276
N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51237828
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9322302
N-methyl-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 134036021
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 60589279

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 9322014) is 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is CN(Cc1cnn(-c2ccccc2)c1)Cn1[nH]c(-c2cccs2)nc1=S.
What is the InChIKey of 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is VMYDJFZTUMLUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S2/c1-22(11-14-10-19-23(12-14)15-6-3-2-4-7-15)13-24-18(25)20-17(21-24)16-8-5-9-26-16/h2-10,12H,11,13H2,1H3,(H,20,21,25).
What are the key properties of 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 382.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 9322014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).