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

C24H22N6O2 — CID 166981740

IUPAC5-benzyl-N-[1-[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)cc2)c1=O
InChIInChI=1S/C24H22N6O2/c1-30-15-25-14-19(23(30)32)17-7-9-18(10-8-17)24(11-12-24)27-22(31)21-26-20(28-29-21)13-16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyVNNPURFYSRVVNY-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.58
Rot. Bonds6

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

5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 166981740) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID166981740
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name5-benzyl-N-[1-[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)cc2)c1=O
InChIInChI=1S/C24H22N6O2/c1-30-15-25-14-19(23(30)32)17-7-9-18(10-8-17)24(11-12-24)27-22(31)21-26-20(28-29-21)13-16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyVNNPURFYSRVVNY-UHFFFAOYSA-N
XLogP2.58
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.58
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-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide (CID 166981740) is 5-benzyl-N-[1-[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-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[1-[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)cc2)c1=O.
What is the InChIKey of 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is VNNPURFYSRVVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-30-15-25-14-19(23(30)32)17-7-9-18(10-8-17)24(11-12-24)27-22(31)21-26-20(28-29-21)13-16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3,(H,27,31)(H,26,28,29).
What are the key properties of 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 2.58, 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-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166981740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).