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

C24H22N6O2 — CID 166981661

IUPAC1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide
SMILESCn1cncc(-c2ccc(C3(NC(=O)c4ncn(Cc5ccccc5)n4)CC3)cc2)c1=O
InChIInChI=1S/C24H22N6O2/c1-29-15-25-13-20(23(29)32)18-7-9-19(10-8-18)24(11-12-24)27-22(31)21-26-16-30(28-21)14-17-5-3-2-4-6-17/h2-10,13,15-16H,11-12,14H2,1H3,(H,27,31)
InChIKeyQUQBGDWWSSQUCY-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.51
Rot. Bonds6

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

1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide (PubChem CID 166981661) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide
PubChem CID166981661
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide
SMILESCn1cncc(-c2ccc(C3(NC(=O)c4ncn(Cc5ccccc5)n4)CC3)cc2)c1=O
InChIInChI=1S/C24H22N6O2/c1-29-15-25-13-20(23(29)32)18-7-9-19(10-8-18)24(11-12-24)27-22(31)21-26-16-30(28-21)14-17-5-3-2-4-6-17/h2-10,13,15-16H,11-12,14H2,1H3,(H,27,31)
InChIKeyQUQBGDWWSSQUCY-UHFFFAOYSA-N
XLogP2.51
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide (CID 166981661) is 1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide is Cn1cncc(-c2ccc(C3(NC(=O)c4ncn(Cc5ccccc5)n4)CC3)cc2)c1=O.
What is the InChIKey of 1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is QUQBGDWWSSQUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-29-15-25-13-20(23(29)32)18-7-9-19(10-8-18)24(11-12-24)27-22(31)21-26-16-30(28-21)14-17-5-3-2-4-6-17/h2-10,13,15-16H,11-12,14H2,1H3,(H,27,31).
What are the key properties of 1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide?
1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166981661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).