3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine

C18H17ClN4O — CID 56707911

IUPAC3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine
SMILESCc1ccc(-c2cnnc(N3CCC(c4cccc(Cl)c4)C3)n2)o1
InChIInChI=1S/C18H17ClN4O/c1-12-5-6-17(24-12)16-10-20-22-18(21-16)23-8-7-14(11-23)13-3-2-4-15(19)9-13/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyCFJNWSWIMPJVJE-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.09
Rot. Bonds3

About 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine

3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine (PubChem CID 56707911) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine
PubChem CID56707911
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine
SMILESCc1ccc(-c2cnnc(N3CCC(c4cccc(Cl)c4)C3)n2)o1
InChIInChI=1S/C18H17ClN4O/c1-12-5-6-17(24-12)16-10-20-22-18(21-16)23-8-7-14(11-23)13-3-2-4-15(19)9-13/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyCFJNWSWIMPJVJE-UHFFFAOYSA-N
XLogP4.09
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine?
The IUPAC name of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine (CID 56707911) is 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine.
What is the SMILES notation for 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine?
The canonical SMILES for 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine is Cc1ccc(-c2cnnc(N3CCC(c4cccc(Cl)c4)C3)n2)o1.
What is the InChIKey of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine?
The InChIKey is CFJNWSWIMPJVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-12-5-6-17(24-12)16-10-20-22-18(21-16)23-8-7-14(11-23)13-3-2-4-15(19)9-13/h2-6,9-10,14H,7-8,11H2,1H3.
What are the key properties of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine?
3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine has a molecular weight of 340.81 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine is sourced from PubChem (CID 56707911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).