N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide

C20H18F2N4O — CID 86985711

IUPACN-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)N(Cc3ccc(F)cc3F)C3CC3)nn2)cc1
InChIInChI=1S/C20H18F2N4O/c1-13-2-6-17(7-3-13)26-12-19(23-24-26)20(27)25(16-8-9-16)11-14-4-5-15(21)10-18(14)22/h2-7,10,12,16H,8-9,11H2,1H3
InChIKeyCYUBAPXWOOHDAE-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.66
Rot. Bonds5

About N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide

N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 86985711) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID86985711
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC NameN-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)N(Cc3ccc(F)cc3F)C3CC3)nn2)cc1
InChIInChI=1S/C20H18F2N4O/c1-13-2-6-17(7-3-13)26-12-19(23-24-26)20(27)25(16-8-9-16)11-14-4-5-15(21)10-18(14)22/h2-7,10,12,16H,8-9,11H2,1H3
InChIKeyCYUBAPXWOOHDAE-UHFFFAOYSA-N
XLogP3.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide (CID 86985711) is N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)N(Cc3ccc(F)cc3F)C3CC3)nn2)cc1.
What is the InChIKey of N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is CYUBAPXWOOHDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c1-13-2-6-17(7-3-13)26-12-19(23-24-26)20(27)25(16-8-9-16)11-14-4-5-15(21)10-18(14)22/h2-7,10,12,16H,8-9,11H2,1H3.
What are the key properties of N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide?
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 368.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 86985711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).