methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate

C8H7N5O2 — CID 78953592

IUPACmethyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2ncccn2)n1
InChIInChI=1S/C8H7N5O2/c1-15-7(14)6-11-5-13(12-6)8-9-3-2-4-10-8/h2-5H,1H3
InChIKeyNBCLKNNSTJKNTM-UHFFFAOYSA-N
MW205.18 g/mol
LogP-0.16
Rot. Bonds2

About methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate

methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 78953592) has the molecular formula C8H7N5O2 and a molecular weight of 205.18 g/mol. Its IUPAC name is methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID78953592
Molecular FormulaC8H7N5O2
Molecular Weight205.18 g/mol
Exact Mass205.06
IUPAC Namemethyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2ncccn2)n1
InChIInChI=1S/C8H7N5O2/c1-15-7(14)6-11-5-13(12-6)8-9-3-2-4-10-8/h2-5H,1H3
InChIKeyNBCLKNNSTJKNTM-UHFFFAOYSA-N
XLogP-0.16
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate (CID 78953592) is methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(-c2ncccn2)n1.
What is the InChIKey of methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is NBCLKNNSTJKNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2/c1-15-7(14)6-11-5-13(12-6)8-9-3-2-4-10-8/h2-5H,1H3.
What are the key properties of methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate?
methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 205.18 g/mol, XLogP of -0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78953592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).