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

C16H27N5O2 — CID 138674663

IUPAC1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea
SMILESCC1COCCC1NC(=O)NCCCc1nnc(C2CC2)n1C
InChIInChI=1S/C16H27N5O2/c1-11-10-23-9-7-13(11)18-16(22)17-8-3-4-14-19-20-15(21(14)2)12-5-6-12/h11-13H,3-10H2,1-2H3,(H2,17,18,22)
InChIKeyPWXMBNDTBYZJAY-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.35
Rot. Bonds6

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

1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea (PubChem CID 138674663) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea
PubChem CID138674663
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea
SMILESCC1COCCC1NC(=O)NCCCc1nnc(C2CC2)n1C
InChIInChI=1S/C16H27N5O2/c1-11-10-23-9-7-13(11)18-16(22)17-8-3-4-14-19-20-15(21(14)2)12-5-6-12/h11-13H,3-10H2,1-2H3,(H2,17,18,22)
InChIKeyPWXMBNDTBYZJAY-UHFFFAOYSA-N
XLogP1.35
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.35
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-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea?
The IUPAC name of 1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea (CID 138674663) is 1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea.
What is the SMILES notation for 1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea?
The canonical SMILES for 1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea is CC1COCCC1NC(=O)NCCCc1nnc(C2CC2)n1C.
What is the InChIKey of 1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea?
The InChIKey is PWXMBNDTBYZJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-11-10-23-9-7-13(11)18-16(22)17-8-3-4-14-19-20-15(21(14)2)12-5-6-12/h11-13H,3-10H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea?
1-[3-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea has a molecular weight of 321.43 g/mol, XLogP of 1.35, 6 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-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea is sourced from PubChem (CID 138674663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).