1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide

C19H22N6O2 — CID 167919964

IUPAC1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide
SMILESCc1cc(=O)[nH]c(-c2ccc(NC(=O)c3cn(CCC(C)C)nn3)cc2)n1
InChIInChI=1S/C19H22N6O2/c1-12(2)8-9-25-11-16(23-24-25)19(27)21-15-6-4-14(5-7-15)18-20-13(3)10-17(26)22-18/h4-7,10-12H,8-9H2,1-3H3,(H,21,27)(H,20,22,26)
InChIKeyFSDQHINIARRCJQ-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.64
Rot. Bonds6

About 1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide

1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide (PubChem CID 167919964) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide
PubChem CID167919964
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide
SMILESCc1cc(=O)[nH]c(-c2ccc(NC(=O)c3cn(CCC(C)C)nn3)cc2)n1
InChIInChI=1S/C19H22N6O2/c1-12(2)8-9-25-11-16(23-24-25)19(27)21-15-6-4-14(5-7-15)18-20-13(3)10-17(26)22-18/h4-7,10-12H,8-9H2,1-3H3,(H,21,27)(H,20,22,26)
InChIKeyFSDQHINIARRCJQ-UHFFFAOYSA-N
XLogP2.64
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide
CID 166321128
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide
CID 120566761
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360602
N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride
CID 119618056
N-(3-hydroxy-4-methylpentyl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 111460513
N-(1-amino-4-methylpentan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 119585740
N-[4-[1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]triazol-4-yl]phenyl]acetamide
CID 70783391
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 119597700
2-(4-fluorophenyl)-4-methyl-1H-pyrimidin-6-one
CID 135629608
N-(1-amino-2-methylpropan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride
CID 119521711
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide (CID 167919964) is 1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide is Cc1cc(=O)[nH]c(-c2ccc(NC(=O)c3cn(CCC(C)C)nn3)cc2)n1.
What is the InChIKey of 1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide?
The InChIKey is FSDQHINIARRCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-12(2)8-9-25-11-16(23-24-25)19(27)21-15-6-4-14(5-7-15)18-20-13(3)10-17(26)22-18/h4-7,10-12H,8-9H2,1-3H3,(H,21,27)(H,20,22,26).
What are the key properties of 1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide?
1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 167919964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).