5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide

C24H21FN6O2 — CID 166981653

IUPAC5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCn1cncc(-c2ccc(C3(NC(=O)c4n[nH]c(Cc5ccccc5)n4)CC3)c(F)c2)c1=O
InChIInChI=1S/C24H21FN6O2/c1-31-14-26-13-17(23(31)33)16-7-8-18(19(25)12-16)24(9-10-24)28-22(32)21-27-20(29-30-21)11-15-5-3-2-4-6-15/h2-8,12-14H,9-11H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyCAINWFKNURLKRV-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.71
Rot. Bonds6

About 5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 166981653) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID166981653
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCn1cncc(-c2ccc(C3(NC(=O)c4n[nH]c(Cc5ccccc5)n4)CC3)c(F)c2)c1=O
InChIInChI=1S/C24H21FN6O2/c1-31-14-26-13-17(23(31)33)16-7-8-18(19(25)12-16)24(9-10-24)28-22(32)21-27-20(29-30-21)11-15-5-3-2-4-6-15/h2-8,12-14H,9-11H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyCAINWFKNURLKRV-UHFFFAOYSA-N
XLogP2.71
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide (CID 166981653) is 5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide is Cn1cncc(-c2ccc(C3(NC(=O)c4n[nH]c(Cc5ccccc5)n4)CC3)c(F)c2)c1=O.
What is the InChIKey of 5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is CAINWFKNURLKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-31-14-26-13-17(23(31)33)16-7-8-18(19(25)12-16)24(9-10-24)28-22(32)21-27-20(29-30-21)11-15-5-3-2-4-6-15/h2-8,12-14H,9-11H2,1H3,(H,28,32)(H,27,29,30).
What are the key properties of 5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166981653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).