tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate

C18H26N4O2 — CID 154755120

IUPACtert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate
SMILESCC(CCNCc1nncn1-c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N4O2/c1-14(17(23)24-18(2,3)4)10-11-19-12-16-21-20-13-22(16)15-8-6-5-7-9-15/h5-9,13-14,19H,10-12H2,1-4H3
InChIKeyIFJDBPKCXFWDEH-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.72
Rot. Bonds7

About tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate

tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate (PubChem CID 154755120) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate
PubChem CID154755120
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Nametert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate
SMILESCC(CCNCc1nncn1-c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N4O2/c1-14(17(23)24-18(2,3)4)10-11-19-12-16-21-20-13-22(16)15-8-6-5-7-9-15/h5-9,13-14,19H,10-12H2,1-4H3
InChIKeyIFJDBPKCXFWDEH-UHFFFAOYSA-N
XLogP2.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842
2-methyl-3-(methylamino)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 119728210
2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 62711628
2-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 119291926
1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 111454543
1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 94201454
1-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 119291922
tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111066049
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 86986978
(2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 51940925
1-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119291921
tert-butyl N-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]carbamate
CID 52903782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate?
The IUPAC name of tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate (CID 154755120) is tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate.
What is the SMILES notation for tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate?
The canonical SMILES for tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate is CC(CCNCc1nncn1-c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate?
The InChIKey is IFJDBPKCXFWDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-14(17(23)24-18(2,3)4)10-11-19-12-16-21-20-13-22(16)15-8-6-5-7-9-15/h5-9,13-14,19H,10-12H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate?
tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate has a molecular weight of 330.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate is sourced from PubChem (CID 154755120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).