5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide

C19H21F3N6O — CID 100683192

IUPAC5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N[C@H](c2cnn(C)c2)C(F)(F)F)nn1-c1ccccc1C(C)C
InChIInChI=1S/C19H21F3N6O/c1-11(2)14-7-5-6-8-15(14)28-12(3)24-17(26-28)18(29)25-16(19(20,21)22)13-9-23-27(4)10-13/h5-11,16H,1-4H3,(H,25,29)/t16-/m1/s1
InChIKeyNNYXQXSRZCKQPZ-MRXNPFEDSA-N
MW406.41 g/mol
LogP3.47
Rot. Bonds5

About 5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide

5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 100683192) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide
PubChem CID100683192
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N[C@H](c2cnn(C)c2)C(F)(F)F)nn1-c1ccccc1C(C)C
InChIInChI=1S/C19H21F3N6O/c1-11(2)14-7-5-6-8-15(14)28-12(3)24-17(26-28)18(29)25-16(19(20,21)22)13-9-23-27(4)10-13/h5-11,16H,1-4H3,(H,25,29)/t16-/m1/s1
InChIKeyNNYXQXSRZCKQPZ-MRXNPFEDSA-N
XLogP3.47
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide (CID 100683192) is 5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)N[C@H](c2cnn(C)c2)C(F)(F)F)nn1-c1ccccc1C(C)C.
What is the InChIKey of 5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is NNYXQXSRZCKQPZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-11(2)14-7-5-6-8-15(14)28-12(3)24-17(26-28)18(29)25-16(19(20,21)22)13-9-23-27(4)10-13/h5-11,16H,1-4H3,(H,25,29)/t16-/m1/s1.
What are the key properties of 5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide?
5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 406.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 100683192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).