1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide

C12H14N6O3S — CID 146151982

IUPAC1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide
SMILESCS(=O)(=O)C1(C(=O)Nc2ncnn2-c2ncccn2)CCC1
InChIInChI=1S/C12H14N6O3S/c1-22(20,21)12(4-2-5-12)9(19)17-11-15-8-16-18(11)10-13-6-3-7-14-10/h3,6-8H,2,4-5H2,1H3,(H,15,16,17,19)
InChIKeyUKXKICOMRYDLSP-UHFFFAOYSA-N
MW322.35 g/mol
LogP-0.04
Rot. Bonds4

About 1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide

1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide (PubChem CID 146151982) has the molecular formula C12H14N6O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide
PubChem CID146151982
Molecular FormulaC12H14N6O3S
Molecular Weight322.35 g/mol
Exact Mass322.08
IUPAC Name1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide
SMILESCS(=O)(=O)C1(C(=O)Nc2ncnn2-c2ncccn2)CCC1
InChIInChI=1S/C12H14N6O3S/c1-22(20,21)12(4-2-5-12)9(19)17-11-15-8-16-18(11)10-13-6-3-7-14-10/h3,6-8H,2,4-5H2,1H3,(H,15,16,17,19)
InChIKeyUKXKICOMRYDLSP-UHFFFAOYSA-N
XLogP-0.04
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide (CID 146151982) is 1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide is CS(=O)(=O)C1(C(=O)Nc2ncnn2-c2ncccn2)CCC1.
What is the InChIKey of 1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide?
The InChIKey is UKXKICOMRYDLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3S/c1-22(20,21)12(4-2-5-12)9(19)17-11-15-8-16-18(11)10-13-6-3-7-14-10/h3,6-8H,2,4-5H2,1H3,(H,15,16,17,19).
What are the key properties of 1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide?
1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide has a molecular weight of 322.35 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 146151982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).