1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea

C20H27N5O2 — CID 138674601

IUPAC1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea
SMILESO=C(NCCCc1nnc(C2CC2)n1-c1ccccc1)NC1CCOCC1
InChIInChI=1S/C20H27N5O2/c26-20(22-16-10-13-27-14-11-16)21-12-4-7-18-23-24-19(15-8-9-15)25(18)17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-14H2,(H2,21,22,26)
InChIKeyLCGHSIDLGPAIEX-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.56
Rot. Bonds7

About 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea

1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea (PubChem CID 138674601) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea
PubChem CID138674601
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea
SMILESO=C(NCCCc1nnc(C2CC2)n1-c1ccccc1)NC1CCOCC1
InChIInChI=1S/C20H27N5O2/c26-20(22-16-10-13-27-14-11-16)21-12-4-7-18-23-24-19(15-8-9-15)25(18)17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-14H2,(H2,21,22,26)
InChIKeyLCGHSIDLGPAIEX-UHFFFAOYSA-N
XLogP2.56
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea (CID 138674601) is 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea is O=C(NCCCc1nnc(C2CC2)n1-c1ccccc1)NC1CCOCC1.
What is the InChIKey of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea?
The InChIKey is LCGHSIDLGPAIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c26-20(22-16-10-13-27-14-11-16)21-12-4-7-18-23-24-19(15-8-9-15)25(18)17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-14H2,(H2,21,22,26).
What are the key properties of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea?
1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea has a molecular weight of 369.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 138674601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).