N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide

C12H12N10O — CID 121018253

IUPACN-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
SMILESO=C(Nc1ncn[nH]1)C1CN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C12H12N10O/c23-11(19-12-16-6-17-20-12)8-2-21(3-8)9-1-10(15-5-14-9)22-7-13-4-18-22/h1,4-8H,2-3H2,(H2,16,17,19,20,23)
InChIKeyMLBJXLHHWHQIOU-UHFFFAOYSA-N
MW312.30 g/mol
LogP-0.75
Rot. Bonds4

About N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide

N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide (PubChem CID 121018253) has the molecular formula C12H12N10O and a molecular weight of 312.30 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
PubChem CID121018253
Molecular FormulaC12H12N10O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC NameN-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
SMILESO=C(Nc1ncn[nH]1)C1CN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C12H12N10O/c23-11(19-12-16-6-17-20-12)8-2-21(3-8)9-1-10(15-5-14-9)22-7-13-4-18-22/h1,4-8H,2-3H2,(H2,16,17,19,20,23)
InChIKeyMLBJXLHHWHQIOU-UHFFFAOYSA-N
XLogP-0.75
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide (CID 121018253) is N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide is O=C(Nc1ncn[nH]1)C1CN(c2cc(-n3cncn3)ncn2)C1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The InChIKey is MLBJXLHHWHQIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N10O/c23-11(19-12-16-6-17-20-12)8-2-21(3-8)9-1-10(15-5-14-9)22-7-13-4-18-22/h1,4-8H,2-3H2,(H2,16,17,19,20,23).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide has a molecular weight of 312.30 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 121018253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).