tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate

C14H24N4O2 — CID 167047377

IUPACtert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate
SMILESCC(C)CC(C=NC(=O)OC(C)(C)C)Cc1ncn[nH]1
InChIInChI=1S/C14H24N4O2/c1-10(2)6-11(7-12-16-9-17-18-12)8-15-13(19)20-14(3,4)5/h8-11H,6-7H2,1-5H3,(H,16,17,18)
InChIKeyONOFUBKRLWPHQM-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate

tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate (PubChem CID 167047377) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate
PubChem CID167047377
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Nametert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate
SMILESCC(C)CC(C=NC(=O)OC(C)(C)C)Cc1ncn[nH]1
InChIInChI=1S/C14H24N4O2/c1-10(2)6-11(7-12-16-9-17-18-12)8-15-13(19)20-14(3,4)5/h8-11H,6-7H2,1-5H3,(H,16,17,18)
InChIKeyONOFUBKRLWPHQM-UHFFFAOYSA-N
XLogP3.02
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate (CID 167047377) is tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate is CC(C)CC(C=NC(=O)OC(C)(C)C)Cc1ncn[nH]1.
What is the InChIKey of tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate?
The InChIKey is ONOFUBKRLWPHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-10(2)6-11(7-12-16-9-17-18-12)8-15-13(19)20-14(3,4)5/h8-11H,6-7H2,1-5H3,(H,16,17,18).
What are the key properties of tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate?
tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate has a molecular weight of 280.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate is sourced from PubChem (CID 167047377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).