1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide

C14H19N5O — CID 114609921

IUPAC1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)c1cccn1C1CCC1
InChIInChI=1S/C14H19N5O/c20-14(15-8-2-7-13-16-10-17-18-13)12-6-3-9-19(12)11-4-1-5-11/h3,6,9-11H,1-2,4-5,7-8H2,(H,15,20)(H,16,17,18)
InChIKeyCUMVXYVWLXEQKI-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.69
Rot. Bonds6

About 1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide

1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide (PubChem CID 114609921) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
PubChem CID114609921
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)c1cccn1C1CCC1
InChIInChI=1S/C14H19N5O/c20-14(15-8-2-7-13-16-10-17-18-13)12-6-3-9-19(12)11-4-1-5-11/h3,6,9-11H,1-2,4-5,7-8H2,(H,15,20)(H,16,17,18)
InChIKeyCUMVXYVWLXEQKI-UHFFFAOYSA-N
XLogP1.69
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide?
The IUPAC name of 1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide (CID 114609921) is 1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide is O=C(NCCCc1ncn[nH]1)c1cccn1C1CCC1.
What is the InChIKey of 1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide?
The InChIKey is CUMVXYVWLXEQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c20-14(15-8-2-7-13-16-10-17-18-13)12-6-3-9-19(12)11-4-1-5-11/h3,6,9-11H,1-2,4-5,7-8H2,(H,15,20)(H,16,17,18).
What are the key properties of 1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide?
1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide has a molecular weight of 273.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 114609921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).