1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C11H11F3N6O2S — CID 167832915

IUPAC1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCn1c(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n[nH]c1=S
InChIInChI=1S/C11H11F3N6O2S/c1-20-7(18-19-10(20)23)4-16-9(22)17-6-2-5(11(12,13)14)3-15-8(6)21/h2-3H,4H2,1H3,(H,15,21)(H,19,23)(H2,16,17,22)
InChIKeyQSGPGQQCPQDMOR-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.51
Rot. Bonds3

About 1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 167832915) has the molecular formula C11H11F3N6O2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID167832915
Molecular FormulaC11H11F3N6O2S
Molecular Weight348.31 g/mol
Exact Mass348.06
IUPAC Name1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCn1c(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n[nH]c1=S
InChIInChI=1S/C11H11F3N6O2S/c1-20-7(18-19-10(20)23)4-16-9(22)17-6-2-5(11(12,13)14)3-15-8(6)21/h2-3H,4H2,1H3,(H,15,21)(H,19,23)(H2,16,17,22)
InChIKeyQSGPGQQCPQDMOR-UHFFFAOYSA-N
XLogP1.51
TPSA107.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxypentyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 111431494
2-methyl-3-(methylamino)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanamide
CID 119399141
2-methyl-3-(methylamino)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanamide;hydrochloride
CID 119399140
5-ethyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1H-pyrazole-3-carboxamide
CID 78902755
2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 95178695
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetamide
CID 78889476
4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 56577484
N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropanecarboxamide
CID 47137245
1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 95976952
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 111859176
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
2-(cyclopropylmethylamino)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetamide
CID 119399137

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 167832915) is 1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is Cn1c(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n[nH]c1=S.
What is the InChIKey of 1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is QSGPGQQCPQDMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6O2S/c1-20-7(18-19-10(20)23)4-16-9(22)17-6-2-5(11(12,13)14)3-15-8(6)21/h2-3H,4H2,1H3,(H,15,21)(H,19,23)(H2,16,17,22).
What are the key properties of 1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 348.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 167832915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).