2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate

C11H18N4O4 — CID 174680348

IUPAC2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate
SMILESCC(C)(C)OC(=O)NCc1nc(CCOC=O)n[nH]1
InChIInChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)12-6-9-13-8(14-15-9)4-5-18-7-16/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14,15)
InChIKeyCZRSUJXOYFUASI-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.54
Rot. Bonds6

About 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate

2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate (PubChem CID 174680348) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate.

Molecular Properties

Compound Name2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate
PubChem CID174680348
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate
SMILESCC(C)(C)OC(=O)NCc1nc(CCOC=O)n[nH]1
InChIInChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)12-6-9-13-8(14-15-9)4-5-18-7-16/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14,15)
InChIKeyCZRSUJXOYFUASI-UHFFFAOYSA-N
XLogP0.54
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 66486695
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 126666038
tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate
CID 66486680
tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 71873191
tert-butyl N-[(2-methyltetrazol-5-yl)methyl]carbamate
CID 45092164
tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
CID 118996720
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
tert-butyl N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]carbamate
CID 139026733
tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate
CID 9079211
tert-butyl N-[(5-chloro-1,2,4-thiadiazol-3-yl)methyl]carbamate
CID 23404363
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate?
The IUPAC name of 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate (CID 174680348) is 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate.
What is the SMILES notation for 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate?
The canonical SMILES for 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate is CC(C)(C)OC(=O)NCc1nc(CCOC=O)n[nH]1.
What is the InChIKey of 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate?
The InChIKey is CZRSUJXOYFUASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)12-6-9-13-8(14-15-9)4-5-18-7-16/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14,15).
What are the key properties of 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate?
2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate has a molecular weight of 270.29 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate is sourced from PubChem (CID 174680348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).