1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea

C19H21FN6O — CID 155230956

IUPAC1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
SMILESCc1ccc(N(C)C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)c1
InChIInChI=1S/C19H21FN6O/c1-12(2)26-11-21-24-18(26)15-6-5-7-17(22-15)23-19(27)25(4)16-9-8-13(3)10-14(16)20/h5-12H,1-4H3,(H,22,23,27)
InChIKeyMHXMUAHIIDIOCD-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.04
Rot. Bonds4

About 1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea

1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea (PubChem CID 155230956) has the molecular formula C19H21FN6O and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
PubChem CID155230956
Molecular FormulaC19H21FN6O
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
SMILESCc1ccc(N(C)C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)c1
InChIInChI=1S/C19H21FN6O/c1-12(2)26-11-21-24-18(26)15-6-5-7-17(22-15)23-19(27)25(4)16-9-8-13(3)10-14(16)20/h5-12H,1-4H3,(H,22,23,27)
InChIKeyMHXMUAHIIDIOCD-UHFFFAOYSA-N
XLogP4.04
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea (CID 155230956) is 1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea is Cc1ccc(N(C)C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The InChIKey is MHXMUAHIIDIOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O/c1-12(2)26-11-21-24-18(26)15-6-5-7-17(22-15)23-19(27)25(4)16-9-8-13(3)10-14(16)20/h5-12H,1-4H3,(H,22,23,27).
What are the key properties of 1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea has a molecular weight of 368.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea is sourced from PubChem (CID 155230956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).