2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine

C17H22N8 — CID 154783841

IUPAC2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine
SMILESCCn1c(-c2ncccn2)nnc1N1CCC(c2cnn(C)c2)CC1
InChIInChI=1S/C17H22N8/c1-3-25-16(15-18-7-4-8-19-15)21-22-17(25)24-9-5-13(6-10-24)14-11-20-23(2)12-14/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3
InChIKeyXQRUJHBYMQOXQM-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.87
Rot. Bonds4

About 2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine

2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine (PubChem CID 154783841) has the molecular formula C17H22N8 and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine
PubChem CID154783841
Molecular FormulaC17H22N8
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine
SMILESCCn1c(-c2ncccn2)nnc1N1CCC(c2cnn(C)c2)CC1
InChIInChI=1S/C17H22N8/c1-3-25-16(15-18-7-4-8-19-15)21-22-17(25)24-9-5-13(6-10-24)14-11-20-23(2)12-14/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3
InChIKeyXQRUJHBYMQOXQM-UHFFFAOYSA-N
XLogP1.87
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine?
The IUPAC name of 2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine (CID 154783841) is 2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine.
What is the SMILES notation for 2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine?
The canonical SMILES for 2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine is CCn1c(-c2ncccn2)nnc1N1CCC(c2cnn(C)c2)CC1.
What is the InChIKey of 2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine?
The InChIKey is XQRUJHBYMQOXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8/c1-3-25-16(15-18-7-4-8-19-15)21-22-17(25)24-9-5-13(6-10-24)14-11-20-23(2)12-14/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3.
What are the key properties of 2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine?
2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine has a molecular weight of 338.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-triazol-3-yl]pyrimidine is sourced from PubChem (CID 154783841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).