1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide

C20H21FN4O2 — CID 94474514

IUPAC1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N(C)Cc2ccc([C@@H]3C[C@@H]3C)o2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O2/c1-12-10-17(12)18-9-8-16(27-18)11-24(3)20(26)19-22-13(2)25(23-19)15-6-4-14(21)5-7-15/h4-9,12,17H,10-11H2,1-3H3/t12-,17+/m0/s1
InChIKeyMGNDXDCZKABYLM-YVEFUNNKSA-N
MW368.41 g/mol
LogP3.70
Rot. Bonds5

About 1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 94474514) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID94474514
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N(C)Cc2ccc([C@@H]3C[C@@H]3C)o2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O2/c1-12-10-17(12)18-9-8-16(27-18)11-24(3)20(26)19-22-13(2)25(23-19)15-6-4-14(21)5-7-15/h4-9,12,17H,10-11H2,1-3H3/t12-,17+/m0/s1
InChIKeyMGNDXDCZKABYLM-YVEFUNNKSA-N
XLogP3.70
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide (CID 94474514) is 1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)N(C)Cc2ccc([C@@H]3C[C@@H]3C)o2)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is MGNDXDCZKABYLM-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-12-10-17(12)18-9-8-16(27-18)11-24(3)20(26)19-22-13(2)25(23-19)15-6-4-14(21)5-7-15/h4-9,12,17H,10-11H2,1-3H3/t12-,17+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 368.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 94474514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).