5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide

C16H18F2N4O2 — CID 164633146

IUPAC5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nc(C2CC2)nn1C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H18F2N4O2/c1-9(10-5-7-12(8-6-10)24-16(17)18)19-15(23)14-20-13(11-3-4-11)21-22(14)2/h5-9,11,16H,3-4H2,1-2H3,(H,19,23)/t9-/m0/s1
InChIKeyJABABPFCKRNUGJ-VIFPVBQESA-N
MW336.34 g/mol
LogP2.78
Rot. Bonds6

About 5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide

5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 164633146) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID164633146
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nc(C2CC2)nn1C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H18F2N4O2/c1-9(10-5-7-12(8-6-10)24-16(17)18)19-15(23)14-20-13(11-3-4-11)21-22(14)2/h5-9,11,16H,3-4H2,1-2H3,(H,19,23)/t9-/m0/s1
InChIKeyJABABPFCKRNUGJ-VIFPVBQESA-N
XLogP2.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 164633146) is 5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide is C[C@H](NC(=O)c1nc(C2CC2)nn1C)c1ccc(OC(F)F)cc1.
What is the InChIKey of 5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is JABABPFCKRNUGJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-9(10-5-7-12(8-6-10)24-16(17)18)19-15(23)14-20-13(11-3-4-11)21-22(14)2/h5-9,11,16H,3-4H2,1-2H3,(H,19,23)/t9-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 336.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164633146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).