[4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone

C18H18N4O2 — CID 56593034

IUPAC[4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc2cc(-c3cnn(C(=O)N4CCCC4)n3)ccc2c1
InChIInChI=1S/C18H18N4O2/c1-24-16-7-6-13-10-15(5-4-14(13)11-16)17-12-19-22(20-17)18(23)21-8-2-3-9-21/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeySITPMNUWCIMUMC-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.17
Rot. Bonds2

About [4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone

[4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 56593034) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is [4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID56593034
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name[4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc2cc(-c3cnn(C(=O)N4CCCC4)n3)ccc2c1
InChIInChI=1S/C18H18N4O2/c1-24-16-7-6-13-10-15(5-4-14(13)11-16)17-12-19-22(20-17)18(23)21-8-2-3-9-21/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeySITPMNUWCIMUMC-UHFFFAOYSA-N
XLogP3.17
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone (CID 56593034) is [4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone is COc1ccc2cc(-c3cnn(C(=O)N4CCCC4)n3)ccc2c1.
What is the InChIKey of [4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SITPMNUWCIMUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-24-16-7-6-13-10-15(5-4-14(13)11-16)17-12-19-22(20-17)18(23)21-8-2-3-9-21/h4-7,10-12H,2-3,8-9H2,1H3.
What are the key properties of [4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone?
[4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 322.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56593034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).