N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide

C14H20N8O — CID 90965674

IUPACN-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C14H20N8O/c1-11(18-13(23)12-9-17-20-19-12)10-21-5-7-22(8-6-21)14-15-3-2-4-16-14/h2-4,9,11H,5-8,10H2,1H3,(H,18,23)(H,17,19,20)
InChIKeyVUNFMYMCKYWYKW-UHFFFAOYSA-N
MW316.37 g/mol
LogP-0.46
Rot. Bonds5

About N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide

N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide (PubChem CID 90965674) has the molecular formula C14H20N8O and a molecular weight of 316.37 g/mol. Its IUPAC name is N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide
PubChem CID90965674
Molecular FormulaC14H20N8O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC NameN-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C14H20N8O/c1-11(18-13(23)12-9-17-20-19-12)10-21-5-7-22(8-6-21)14-15-3-2-4-16-14/h2-4,9,11H,5-8,10H2,1H3,(H,18,23)(H,17,19,20)
InChIKeyVUNFMYMCKYWYKW-UHFFFAOYSA-N
XLogP-0.46
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide (CID 90965674) is N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide is CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cn[nH]n1.
What is the InChIKey of N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide?
The InChIKey is VUNFMYMCKYWYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8O/c1-11(18-13(23)12-9-17-20-19-12)10-21-5-7-22(8-6-21)14-15-3-2-4-16-14/h2-4,9,11H,5-8,10H2,1H3,(H,18,23)(H,17,19,20).
What are the key properties of N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide?
N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide has a molecular weight of 316.37 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 90965674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).