5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide

C12H15ClN6O2 — CID 104818172

IUPAC5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCCOc1n[nH]c(NC(=O)c2nc(C(C)C)ncc2Cl)n1
InChIInChI=1S/C12H15ClN6O2/c1-4-21-12-17-11(18-19-12)16-10(20)8-7(13)5-14-9(15-8)6(2)3/h5-6H,4H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyLKXYIFYDPOIZFA-UHFFFAOYSA-N
MW310.75 g/mol
LogP2.02
Rot. Bonds5

About 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide

5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 104818172) has the molecular formula C12H15ClN6O2 and a molecular weight of 310.75 g/mol. Its IUPAC name is 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID104818172
Molecular FormulaC12H15ClN6O2
Molecular Weight310.75 g/mol
Exact Mass310.09
IUPAC Name5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCCOc1n[nH]c(NC(=O)c2nc(C(C)C)ncc2Cl)n1
InChIInChI=1S/C12H15ClN6O2/c1-4-21-12-17-11(18-19-12)16-10(20)8-7(13)5-14-9(15-8)6(2)3/h5-6H,4H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyLKXYIFYDPOIZFA-UHFFFAOYSA-N
XLogP2.02
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide (CID 104818172) is 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide is CCOc1n[nH]c(NC(=O)c2nc(C(C)C)ncc2Cl)n1.
What is the InChIKey of 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is LKXYIFYDPOIZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O2/c1-4-21-12-17-11(18-19-12)16-10(20)8-7(13)5-14-9(15-8)6(2)3/h5-6H,4H2,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide?
5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 310.75 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 104818172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).