1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C13H17N7O3S — CID 71805431

IUPAC1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C13H17N7O3S/c1-24(22,23)19-4-2-10(3-5-19)13(21)18-11-6-12(16-8-15-11)20-9-14-7-17-20/h6-10H,2-5H2,1H3,(H,15,16,18,21)
InChIKeyXPXQOZFWQXPPJB-UHFFFAOYSA-N
MW351.39 g/mol
LogP-0.33
Rot. Bonds4

About 1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 71805431) has the molecular formula C13H17N7O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID71805431
Molecular FormulaC13H17N7O3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C13H17N7O3S/c1-24(22,23)19-4-2-10(3-5-19)13(21)18-11-6-12(16-8-15-11)20-9-14-7-17-20/h6-10H,2-5H2,1H3,(H,15,16,18,21)
InChIKeyXPXQOZFWQXPPJB-UHFFFAOYSA-N
XLogP-0.33
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 71805431) is 1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is XPXQOZFWQXPPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O3S/c1-24(22,23)19-4-2-10(3-5-19)13(21)18-11-6-12(16-8-15-11)20-9-14-7-17-20/h6-10H,2-5H2,1H3,(H,15,16,18,21).
What are the key properties of 1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 351.39 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 71805431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).